REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2q1s_1_A DATA FIRST_RESID 6 DATA SEQUENCE NASKLANTNV MVVGGAGFVG SNLVKRLLEL GVNQVHVVDN LLSAEKINVP DATA SEQUENCE DHPAVRFSET SITDDALLAS LQDEYDYVFH LATYHGNQSS IHDPLADHEN DATA SEQUENCE NTLTTLKLYE RLKHFKRLKK VVYSAAGXXX XXXXXXXXXX XEETDIVSLH DATA SEQUENCE NNDSPYSMSK IFGEFYSVYY HKQHQLPTVR ARFQNVYGPG EILGAGRWRG DATA SEQUENCE TPATVWRNVT PTFIYKALKG MPLPLENGGV ATRDFIFVED VANGLIACAA DATA SEQUENCE DGTPGGVYNI ASGKETSIAD LATKINEITG NNTELDRLPK RPWDNSXKRF DATA SEQUENCE GSPEKARREL GFSADVSIDD GLRKTIEWTK ANLAVIEQIM RKHDSALATY DATA SEQUENCE G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.486 175.510 -0.040 0.000 1.280 6 N CA 0.000 53.038 53.050 -0.019 0.000 0.885 6 N CB 0.000 38.494 38.487 0.011 0.000 1.341 7 A N -1.411 121.386 122.820 -0.039 0.000 2.613 7 A HA 0.649 4.963 4.320 -0.011 0.000 0.303 7 A C 0.776 178.347 177.584 -0.023 0.000 0.915 7 A CA 0.821 52.843 52.037 -0.025 0.000 0.654 7 A CB -0.512 18.476 19.000 -0.019 0.000 1.280 7 A HN 2.331 nan 8.150 nan 0.000 0.407 8 S N 0.431 116.129 115.700 -0.005 0.000 2.595 8 S HA -0.060 4.404 4.470 -0.011 0.000 0.235 8 S C 1.235 175.848 174.600 0.022 0.000 0.974 8 S CA 1.306 59.510 58.200 0.007 0.000 0.942 8 S CB -0.428 62.779 63.200 0.013 0.000 0.766 8 S HN 0.685 nan 8.310 nan 0.000 0.536 9 K N 0.218 120.630 120.400 0.020 0.000 2.211 9 K HA -0.016 4.298 4.320 -0.011 0.000 0.204 9 K C 1.091 177.742 176.600 0.085 0.000 1.047 9 K CA 1.092 57.414 56.287 0.059 0.000 0.935 9 K CB -0.313 32.226 32.500 0.064 0.000 0.728 9 K HN 0.375 nan 8.250 nan 0.000 0.452 10 L N 0.310 121.539 121.223 0.010 0.000 2.509 10 L HA 0.097 4.431 4.340 -0.011 0.000 0.222 10 L C 0.636 177.548 176.870 0.070 0.000 1.123 10 L CA 0.116 54.971 54.840 0.025 0.000 0.856 10 L CB -0.302 41.705 42.059 -0.087 0.000 0.985 10 L HN -0.038 nan 8.230 nan 0.000 0.456 11 A N 0.461 123.311 122.820 0.051 0.000 2.546 11 A HA 0.103 4.417 4.320 -0.011 0.000 0.243 11 A C 0.896 178.520 177.584 0.068 0.000 1.063 11 A CA 0.260 52.326 52.037 0.049 0.000 0.757 11 A CB -0.284 18.738 19.000 0.036 0.000 0.991 11 A HN 0.564 nan 8.150 nan 0.000 0.503 12 N N -0.492 118.245 118.700 0.063 0.000 2.800 12 N HA -0.165 4.568 4.740 -0.011 0.000 0.250 12 N C 0.352 175.911 175.510 0.081 0.000 1.078 12 N CA 1.641 54.728 53.050 0.062 0.000 0.804 12 N CB -2.058 36.458 38.487 0.048 0.000 1.135 12 N HN 1.143 nan 8.380 nan 0.000 0.565 13 T N -2.045 112.581 114.554 0.120 0.000 2.912 13 T HA 0.527 4.870 4.350 -0.011 0.000 0.280 13 T C 0.198 174.992 174.700 0.157 0.000 0.989 13 T CA -0.675 61.521 62.100 0.160 0.000 0.995 13 T CB 1.734 70.779 68.868 0.295 0.000 1.077 13 T HN -0.019 nan 8.240 nan 0.000 0.531 14 N N 0.378 119.172 118.700 0.157 0.000 2.419 14 N HA 0.591 5.324 4.740 -0.011 0.000 0.277 14 N C -1.175 174.535 175.510 0.333 0.000 1.006 14 N CA -0.515 52.642 53.050 0.178 0.000 0.923 14 N CB 1.568 40.085 38.487 0.050 0.000 1.140 14 N HN 0.552 nan 8.380 nan 0.000 0.488 15 V N 2.349 122.494 119.914 0.384 0.000 2.735 15 V HA 0.458 4.571 4.120 -0.011 0.000 0.310 15 V C -0.134 176.208 176.094 0.412 0.000 1.061 15 V CA -0.851 61.710 62.300 0.434 0.000 0.913 15 V CB 2.287 34.353 31.823 0.406 0.000 1.005 15 V HN 0.586 nan 8.190 nan 0.000 0.428 16 M N 4.321 124.074 119.600 0.255 0.000 2.336 16 M HA 0.691 5.164 4.480 -0.011 0.000 0.342 16 M C -1.703 174.690 176.300 0.156 0.000 1.128 16 M CA -0.511 54.819 55.300 0.051 0.000 1.016 16 M CB 1.698 34.035 32.600 -0.437 0.000 1.665 16 M HN 0.470 nan 8.290 nan 0.000 0.445 17 V N 5.926 125.914 119.914 0.123 0.000 2.325 17 V HA 0.292 4.405 4.120 -0.011 0.000 0.280 17 V C -0.338 175.807 176.094 0.086 0.000 1.016 17 V CA -0.798 61.589 62.300 0.146 0.000 0.818 17 V CB 1.138 33.009 31.823 0.080 0.000 1.019 17 V HN 0.692 nan 8.190 nan 0.000 0.434 18 V N 4.147 124.127 119.914 0.110 0.000 2.508 18 V HA 0.536 4.649 4.120 -0.011 0.000 0.281 18 V C 1.408 177.594 176.094 0.155 0.000 1.041 18 V CA 1.026 63.390 62.300 0.107 0.000 1.016 18 V CB 0.621 32.520 31.823 0.128 0.000 0.984 18 V HN 1.203 nan 8.190 nan 0.000 0.478 19 G N 4.171 113.048 108.800 0.127 0.000 2.143 19 G HA2 -0.199 3.755 3.960 -0.011 0.000 0.248 19 G HA3 -0.199 3.755 3.960 -0.011 0.000 0.248 19 G C 0.901 175.847 174.900 0.076 0.000 0.991 19 G CA 0.276 45.444 45.100 0.114 0.000 0.689 19 G HN 1.311 nan 8.290 nan 0.000 0.522 20 G N -0.151 108.692 108.800 0.072 0.000 2.679 20 G HA2 0.354 4.308 3.960 -0.011 0.000 0.212 20 G HA3 0.354 4.308 3.960 -0.011 0.000 0.212 20 G C 1.546 176.436 174.900 -0.016 0.000 1.137 20 G CA 1.659 46.771 45.100 0.019 0.000 0.787 20 G HN 1.521 nan 8.290 nan 0.000 0.534 21 A N 0.136 122.959 122.820 0.006 0.000 2.218 21 A HA 0.532 4.845 4.320 -0.011 0.000 0.209 21 A C 1.650 179.226 177.584 -0.014 0.000 1.168 21 A CA 0.788 52.795 52.037 -0.049 0.000 0.804 21 A CB -0.127 18.832 19.000 -0.067 0.000 0.834 21 A HN 0.454 nan 8.150 nan 0.000 0.482 22 G N -1.746 107.063 108.800 0.016 0.000 2.508 22 G HA2 0.327 4.281 3.960 -0.011 0.000 0.278 22 G HA3 0.327 4.281 3.960 -0.011 0.000 0.278 22 G C 0.687 175.624 174.900 0.063 0.000 1.389 22 G CA 0.045 45.174 45.100 0.049 0.000 1.050 22 G HN 0.174 nan 8.290 nan 0.000 0.522 23 F N -0.250 119.655 119.950 -0.075 0.000 2.014 23 F HA -0.102 4.418 4.527 -0.012 0.000 0.295 23 F C 2.598 178.300 175.800 -0.162 0.000 1.145 23 F CA 1.905 59.829 58.000 -0.127 0.000 1.178 23 F CB -0.766 38.176 39.000 -0.096 0.000 0.972 23 F HN 0.027 nan 8.300 nan 0.000 0.476 24 V N 0.916 120.504 119.914 -0.544 0.000 2.358 24 V HA -0.172 3.941 4.120 -0.011 0.000 0.246 24 V C 2.786 178.647 176.094 -0.387 0.000 1.047 24 V CA 1.832 63.732 62.300 -0.665 0.000 1.035 24 V CB -1.732 29.816 31.823 -0.459 0.000 0.658 24 V HN 0.594 nan 8.190 nan 0.000 0.452 25 G N 0.523 109.196 108.800 -0.211 0.000 2.421 25 G HA2 -0.303 3.650 3.960 -0.011 0.000 0.216 25 G HA3 -0.303 3.650 3.960 -0.011 0.000 0.216 25 G C 1.896 176.691 174.900 -0.176 0.000 1.171 25 G CA 1.477 46.482 45.100 -0.158 0.000 0.775 25 G HN 0.640 nan 8.290 nan 0.000 0.543 26 S N 1.007 116.619 115.700 -0.146 0.000 2.370 26 S HA -0.178 4.286 4.470 -0.011 0.000 0.226 26 S C 2.078 176.564 174.600 -0.190 0.000 1.033 26 S CA 1.562 59.679 58.200 -0.138 0.000 1.011 26 S CB -0.531 62.612 63.200 -0.094 0.000 0.852 26 S HN 0.423 nan 8.310 nan 0.000 0.457 27 N N 1.327 119.868 118.700 -0.264 0.000 2.188 27 N HA -0.006 4.728 4.740 -0.011 0.000 0.184 27 N C 1.732 177.057 175.510 -0.308 0.000 1.018 27 N CA 1.284 54.146 53.050 -0.312 0.000 0.858 27 N CB -0.477 37.745 38.487 -0.442 0.000 0.989 27 N HN 0.355 nan 8.380 nan 0.000 0.426 28 L N 1.563 122.580 121.223 -0.343 0.000 2.017 28 L HA -0.094 4.239 4.340 -0.011 0.000 0.208 28 L C 2.171 178.853 176.870 -0.314 0.000 1.073 28 L CA 1.279 55.891 54.840 -0.379 0.000 0.745 28 L CB -0.666 41.110 42.059 -0.471 0.000 0.894 28 L HN -0.135 nan 8.230 nan 0.000 0.432 29 V N -0.288 119.479 119.914 -0.245 0.000 2.287 29 V HA -0.346 3.768 4.120 -0.011 0.000 0.248 29 V C 2.835 178.828 176.094 -0.167 0.000 1.053 29 V CA 2.075 64.266 62.300 -0.182 0.000 1.027 29 V CB -1.015 30.729 31.823 -0.132 0.000 0.646 29 V HN 0.546 nan 8.190 nan 0.000 0.447 30 K N 0.059 120.364 120.400 -0.158 0.000 2.063 30 K HA -0.242 4.072 4.320 -0.011 0.000 0.208 30 K C 2.277 178.802 176.600 -0.124 0.000 1.048 30 K CA 2.057 58.270 56.287 -0.123 0.000 0.928 30 K CB -0.561 31.871 32.500 -0.114 0.000 0.713 30 K HN 0.518 nan 8.250 nan 0.000 0.442 31 R N 0.418 120.822 120.500 -0.160 0.000 2.090 31 R HA 0.184 4.517 4.340 -0.011 0.000 0.228 31 R C 2.387 178.606 176.300 -0.134 0.000 1.110 31 R CA 1.670 57.682 56.100 -0.146 0.000 0.973 31 R CB -0.730 29.461 30.300 -0.181 0.000 0.869 31 R HN 0.460 nan 8.270 nan 0.000 0.440 32 L N -0.048 121.077 121.223 -0.163 0.000 2.017 32 L HA -0.163 4.171 4.340 -0.011 0.000 0.208 32 L C 2.262 179.081 176.870 -0.086 0.000 1.073 32 L CA 1.302 56.066 54.840 -0.127 0.000 0.745 32 L CB -0.492 41.485 42.059 -0.136 0.000 0.894 32 L HN 0.195 nan 8.230 nan 0.000 0.432 33 L N -0.544 120.614 121.223 -0.108 0.000 2.042 33 L HA -0.237 4.096 4.340 -0.011 0.000 0.210 33 L C 2.501 179.349 176.870 -0.038 0.000 1.076 33 L CA 1.370 56.151 54.840 -0.098 0.000 0.749 33 L CB -0.589 41.368 42.059 -0.170 0.000 0.893 33 L HN 0.285 nan 8.230 nan 0.000 0.432 34 E N 0.190 120.366 120.200 -0.040 0.000 2.118 34 E HA -0.204 4.139 4.350 -0.011 0.000 0.195 34 E C 2.134 178.724 176.600 -0.016 0.000 0.992 34 E CA 1.023 57.411 56.400 -0.020 0.000 0.804 34 E CB -0.110 29.572 29.700 -0.030 0.000 0.741 34 E HN 0.488 nan 8.360 nan 0.000 0.458 35 L N -0.428 120.778 121.223 -0.029 0.000 2.610 35 L HA 0.090 4.424 4.340 -0.011 0.000 0.232 35 L C 1.151 178.020 176.870 -0.002 0.000 1.149 35 L CA 0.329 55.157 54.840 -0.020 0.000 0.872 35 L CB -0.123 41.914 42.059 -0.036 0.000 0.992 35 L HN 0.276 nan 8.230 nan 0.000 0.447 36 G N 0.977 109.779 108.800 0.003 0.000 2.182 36 G HA2 -0.242 3.711 3.960 -0.011 0.000 0.248 36 G HA3 -0.242 3.711 3.960 -0.011 0.000 0.248 36 G C 0.320 175.238 174.900 0.030 0.000 1.042 36 G CA 0.145 45.258 45.100 0.021 0.000 0.775 36 G HN 0.236 nan 8.290 nan 0.000 0.501 37 V N -1.968 117.961 119.914 0.024 0.000 3.032 37 V HA 0.401 4.514 4.120 -0.011 0.000 0.307 37 V C 1.525 177.650 176.094 0.052 0.000 1.097 37 V CA 0.836 63.166 62.300 0.050 0.000 1.191 37 V CB 0.929 32.788 31.823 0.059 0.000 0.964 37 V HN 0.376 nan 8.190 nan 0.000 0.494 38 N N 1.268 120.009 118.700 0.068 0.000 2.171 38 N HA -0.053 4.681 4.740 -0.011 0.000 0.184 38 N C 0.732 176.280 175.510 0.064 0.000 1.021 38 N CA 1.316 54.402 53.050 0.061 0.000 0.854 38 N CB 0.157 38.676 38.487 0.053 0.000 0.994 38 N HN 0.862 nan 8.380 nan 0.000 0.426 39 Q N -0.233 119.616 119.800 0.081 0.000 2.353 39 Q HA 0.352 4.685 4.340 -0.011 0.000 0.275 39 Q C -1.912 174.169 176.000 0.134 0.000 1.029 39 Q CA -0.690 55.168 55.803 0.092 0.000 0.848 39 Q CB 2.570 31.358 28.738 0.084 0.000 1.390 39 Q HN -0.057 nan 8.270 nan 0.000 0.401 40 V N 2.694 122.683 119.914 0.126 0.000 2.444 40 V HA 0.318 4.432 4.120 -0.011 0.000 0.294 40 V C -0.462 175.787 176.094 0.259 0.000 1.022 40 V CA -0.667 61.736 62.300 0.172 0.000 0.850 40 V CB 1.549 33.417 31.823 0.074 0.000 0.992 40 V HN 0.717 nan 8.190 nan 0.000 0.426 41 H N 4.232 123.429 119.070 0.211 0.000 2.685 41 H HA 0.549 5.098 4.556 -0.012 0.000 0.286 41 H C -0.938 174.493 175.328 0.172 0.000 1.102 41 H CA -0.663 55.515 56.048 0.216 0.000 1.254 41 H CB 1.363 31.316 29.762 0.318 0.000 1.397 41 H HN 0.494 nan 8.280 nan 0.000 0.473 42 V N 6.757 126.869 119.914 0.329 0.000 2.461 42 V HA 0.072 4.186 4.120 -0.011 0.000 0.275 42 V C -0.047 176.173 176.094 0.210 0.000 1.047 42 V CA -0.453 61.986 62.300 0.232 0.000 0.955 42 V CB 1.259 33.240 31.823 0.263 0.000 0.988 42 V HN 0.496 nan 8.190 nan 0.000 0.471 43 V N 5.038 124.973 119.914 0.034 0.000 2.350 43 V HA 0.561 4.674 4.120 -0.011 0.000 0.285 43 V C -0.477 175.680 176.094 0.106 0.000 1.014 43 V CA -0.329 61.959 62.300 -0.019 0.000 0.831 43 V CB 1.546 33.262 31.823 -0.178 0.000 1.000 43 V HN 0.930 nan 8.190 nan 0.000 0.433 44 D N 3.476 123.992 120.400 0.193 0.000 2.931 44 D HA 0.170 4.804 4.640 -0.011 0.000 0.215 44 D C 0.122 176.547 176.300 0.208 0.000 1.297 44 D CA -0.365 53.777 54.000 0.237 0.000 0.892 44 D CB 2.017 43.010 40.800 0.321 0.000 1.642 44 D HN 0.518 nan 8.370 nan 0.000 0.560 45 N N 4.108 122.893 118.700 0.141 0.000 2.398 45 N HA 0.011 4.745 4.740 -0.011 0.000 0.188 45 N C 1.139 176.736 175.510 0.146 0.000 1.122 45 N CA 0.081 53.199 53.050 0.114 0.000 0.866 45 N CB -0.239 38.300 38.487 0.086 0.000 0.970 45 N HN 0.648 nan 8.380 nan 0.000 0.462 46 L N -1.244 120.084 121.223 0.176 0.000 4.291 46 L HA -0.220 4.114 4.340 -0.011 0.000 0.413 46 L C 1.049 177.987 176.870 0.113 0.000 1.162 46 L CA 0.110 55.040 54.840 0.150 0.000 0.961 46 L CB -1.602 40.560 42.059 0.171 0.000 2.095 46 L HN 0.199 nan 8.230 nan 0.000 0.838 47 L N 0.666 121.958 121.223 0.116 0.000 2.093 47 L HA -0.055 4.278 4.340 -0.011 0.000 0.208 47 L C 1.880 178.786 176.870 0.059 0.000 1.085 47 L CA 2.612 57.518 54.840 0.111 0.000 0.755 47 L CB 0.000 42.152 42.059 0.155 0.000 0.904 47 L HN 0.530 nan 8.230 nan 0.000 0.435 48 S N -1.884 113.838 115.700 0.037 0.000 2.835 48 S HA 0.804 5.267 4.470 -0.011 0.000 0.248 48 S C 0.013 174.592 174.600 -0.035 0.000 1.070 48 S CA -0.153 58.023 58.200 -0.040 0.000 1.090 48 S CB 0.110 63.258 63.200 -0.087 0.000 0.978 48 S HN 0.425 nan 8.310 nan 0.000 0.510 49 A N 0.891 123.719 122.820 0.015 0.000 2.594 49 A HA 0.848 5.162 4.320 -0.011 0.000 0.291 49 A C -1.320 176.282 177.584 0.030 0.000 1.105 49 A CA -0.657 51.392 52.037 0.020 0.000 0.694 49 A CB 1.277 20.302 19.000 0.042 0.000 1.291 49 A HN 0.209 nan 8.150 nan 0.000 0.410 50 E N 0.247 120.458 120.200 0.018 0.000 2.199 50 E HA 0.252 4.595 4.350 -0.011 0.000 0.269 50 E C 0.556 177.150 176.600 -0.009 0.000 0.899 50 E CA -0.759 55.652 56.400 0.018 0.000 0.772 50 E CB 1.975 31.688 29.700 0.021 0.000 1.155 50 E HN 0.498 nan 8.360 nan 0.000 0.408 51 K N 2.520 122.916 120.400 -0.006 0.000 2.160 51 K HA -0.111 4.202 4.320 -0.011 0.000 0.206 51 K C 1.854 178.406 176.600 -0.080 0.000 1.047 51 K CA 1.511 57.762 56.287 -0.060 0.000 0.930 51 K CB -0.963 31.549 32.500 0.020 0.000 0.720 51 K HN 0.646 nan 8.250 nan 0.000 0.450 52 I N -1.797 118.758 120.570 -0.025 0.000 3.010 52 I HA -0.004 4.159 4.170 -0.011 0.000 0.271 52 I C 1.518 177.632 176.117 -0.006 0.000 1.293 52 I CA 1.465 62.761 61.300 -0.006 0.000 1.452 52 I CB -0.297 37.717 38.000 0.022 0.000 1.082 52 I HN 0.062 nan 8.210 nan 0.000 0.484 53 N N 1.078 119.759 118.700 -0.031 0.000 2.336 53 N HA 0.121 4.855 4.740 -0.011 0.000 0.189 53 N C 0.049 175.495 175.510 -0.107 0.000 1.113 53 N CA 0.334 53.361 53.050 -0.038 0.000 0.858 53 N CB 1.030 39.506 38.487 -0.018 0.000 0.970 53 N HN 0.375 nan 8.380 nan 0.000 0.471 54 V N 1.913 121.718 119.914 -0.181 0.000 2.326 54 V HA 0.484 4.598 4.120 -0.011 0.000 0.281 54 V C -2.430 173.573 176.094 -0.150 0.000 1.015 54 V CA -1.881 60.272 62.300 -0.245 0.000 0.823 54 V CB 1.545 33.039 31.823 -0.548 0.000 1.009 54 V HN -0.052 nan 8.190 nan 0.000 0.436 55 P HA 0.264 nan 4.420 nan 0.000 0.269 55 P C -0.237 177.096 177.300 0.055 0.000 1.215 55 P CA 0.591 63.702 63.100 0.018 0.000 0.780 55 P CB 0.765 32.503 31.700 0.063 0.000 0.898 56 D N 1.512 121.956 120.400 0.073 0.000 2.500 56 D HA 0.197 4.831 4.640 -0.011 0.000 0.219 56 D C -0.141 176.225 176.300 0.110 0.000 1.137 56 D CA -0.316 53.737 54.000 0.088 0.000 0.946 56 D CB -0.191 40.645 40.800 0.059 0.000 1.022 56 D HN 0.485 nan 8.370 nan 0.000 0.518 57 H N 1.749 120.839 119.070 0.032 0.000 2.768 57 H HA 0.415 4.964 4.556 -0.012 0.000 0.371 57 H C -2.009 173.340 175.328 0.036 0.000 1.151 57 H CA -1.794 54.271 56.048 0.029 0.000 1.165 57 H CB 2.961 32.738 29.762 0.025 0.000 1.722 57 H HN 0.159 nan 8.280 nan 0.000 0.543 58 P HA -0.036 nan 4.420 nan 0.000 0.220 58 P C 0.756 178.187 177.300 0.218 0.000 1.148 58 P CA 1.079 64.253 63.100 0.124 0.000 0.803 58 P CB 0.216 31.932 31.700 0.027 0.000 0.782 59 A N -0.476 122.602 122.820 0.429 0.000 2.238 59 A HA 0.200 4.514 4.320 -0.011 0.000 0.210 59 A C 0.999 178.642 177.584 0.099 0.000 1.179 59 A CA 0.204 52.360 52.037 0.198 0.000 0.827 59 A CB -0.174 18.895 19.000 0.114 0.000 0.856 59 A HN 0.067 nan 8.150 nan 0.000 0.488 60 V N 1.270 121.259 119.914 0.125 0.000 2.370 60 V HA 0.329 4.442 4.120 -0.011 0.000 0.279 60 V C 0.261 176.449 176.094 0.156 0.000 1.029 60 V CA -0.647 61.717 62.300 0.108 0.000 0.870 60 V CB 1.172 33.040 31.823 0.075 0.000 0.984 60 V HN 0.503 nan 8.190 nan 0.000 0.451 61 R N 4.496 125.103 120.500 0.179 0.000 2.346 61 R HA 0.466 4.799 4.340 -0.011 0.000 0.311 61 R C -1.654 174.862 176.300 0.359 0.000 0.983 61 R CA -0.520 55.691 56.100 0.185 0.000 0.880 61 R CB 1.069 31.389 30.300 0.034 0.000 1.100 61 R HN 0.537 nan 8.270 nan 0.000 0.453 62 F N 3.162 123.202 119.950 0.149 0.000 2.427 62 F HA 0.384 4.907 4.527 -0.008 0.000 0.348 62 F C -1.138 174.761 175.800 0.164 0.000 1.125 62 F CA -0.732 57.365 58.000 0.162 0.000 0.989 62 F CB 1.868 40.931 39.000 0.105 0.000 1.165 62 F HN 0.356 nan 8.300 nan 0.000 0.442 63 S N 5.239 120.867 115.700 -0.120 0.000 2.423 63 S HA 0.135 4.599 4.470 -0.011 0.000 0.317 63 S C -0.011 174.205 174.600 -0.640 0.000 1.065 63 S CA -0.598 57.439 58.200 -0.271 0.000 1.111 63 S CB 0.478 63.723 63.200 0.074 0.000 0.968 63 S HN 0.712 nan 8.310 nan 0.000 0.474 64 E N 3.221 122.895 120.200 -0.876 0.000 1.972 64 E HA 0.186 4.530 4.350 -0.011 0.000 0.292 64 E C -0.831 175.636 176.600 -0.221 0.000 1.193 64 E CA 0.050 56.057 56.400 -0.655 0.000 1.228 64 E CB -0.149 29.247 29.700 -0.508 0.000 1.167 64 E HN 0.452 nan 8.360 nan 0.000 0.479 65 T N 0.965 115.437 114.554 -0.137 0.000 3.012 65 T HA 0.082 4.425 4.350 -0.011 0.000 0.330 65 T C -0.787 173.900 174.700 -0.022 0.000 1.321 65 T CA -0.749 61.314 62.100 -0.062 0.000 1.067 65 T CB 1.665 70.496 68.868 -0.062 0.000 1.235 65 T HN 0.180 nan 8.240 nan 0.000 0.479 66 S N 1.093 116.792 115.700 -0.002 0.000 2.549 66 S HA 0.121 4.585 4.470 -0.011 0.000 0.286 66 S C 1.397 175.985 174.600 -0.021 0.000 1.314 66 S CA -0.499 57.705 58.200 0.006 0.000 1.062 66 S CB -0.046 63.162 63.200 0.013 0.000 0.865 66 S HN 0.606 nan 8.310 nan 0.000 0.498 67 I N 5.027 125.578 120.570 -0.030 0.000 2.700 67 I HA -0.085 4.078 4.170 -0.011 0.000 0.261 67 I C 2.329 178.393 176.117 -0.088 0.000 1.219 67 I CA 1.958 63.213 61.300 -0.075 0.000 1.463 67 I CB -0.542 37.392 38.000 -0.109 0.000 1.092 67 I HN 0.929 nan 8.210 nan 0.000 0.452 68 T N -2.923 111.594 114.554 -0.063 0.000 3.148 68 T HA -0.033 4.311 4.350 -0.011 0.000 0.253 68 T C 0.799 175.472 174.700 -0.045 0.000 1.134 68 T CA -0.031 62.030 62.100 -0.065 0.000 1.051 68 T CB -0.848 67.989 68.868 -0.050 0.000 0.959 68 T HN 0.375 nan 8.240 nan 0.000 0.525 69 D N 1.497 121.878 120.400 -0.033 0.000 2.401 69 D HA 0.078 4.712 4.640 -0.011 0.000 0.254 69 D C 0.722 177.010 176.300 -0.019 0.000 1.192 69 D CA -0.150 53.838 54.000 -0.020 0.000 0.885 69 D CB 0.584 41.377 40.800 -0.012 0.000 1.147 69 D HN -0.016 nan 8.370 nan 0.000 0.478 70 D N 3.260 123.651 120.400 -0.014 0.000 2.117 70 D HA -0.179 4.455 4.640 -0.011 0.000 0.197 70 D C 1.867 178.168 176.300 0.001 0.000 0.987 70 D CA 1.371 55.364 54.000 -0.011 0.000 0.829 70 D CB -0.280 40.515 40.800 -0.008 0.000 0.961 70 D HN 0.546 nan 8.370 nan 0.000 0.460 71 A N 0.816 123.640 122.820 0.006 0.000 1.877 71 A HA -0.157 4.156 4.320 -0.011 0.000 0.216 71 A C 2.213 179.812 177.584 0.026 0.000 1.186 71 A CA 1.183 53.229 52.037 0.016 0.000 0.620 71 A CB -0.821 18.187 19.000 0.014 0.000 0.822 71 A HN 0.250 nan 8.150 nan 0.000 0.443 72 L N -0.227 121.008 121.223 0.021 0.000 1.989 72 L HA -0.147 4.187 4.340 -0.011 0.000 0.211 72 L C 2.359 179.258 176.870 0.049 0.000 1.071 72 L CA 1.840 56.703 54.840 0.038 0.000 0.749 72 L CB -0.501 41.570 42.059 0.020 0.000 0.890 72 L HN 0.411 nan 8.230 nan 0.000 0.431 73 L N -0.478 120.755 121.223 0.016 0.000 2.012 73 L HA -0.241 4.092 4.340 -0.011 0.000 0.210 73 L C 2.638 179.538 176.870 0.050 0.000 1.073 73 L CA 1.453 56.298 54.840 0.009 0.000 0.748 73 L CB -0.905 41.130 42.059 -0.040 0.000 0.891 73 L HN 0.415 nan 8.230 nan 0.000 0.431 74 A N -0.512 122.335 122.820 0.045 0.000 2.015 74 A HA -0.170 4.143 4.320 -0.011 0.000 0.219 74 A C 2.472 180.110 177.584 0.090 0.000 1.163 74 A CA 1.604 53.678 52.037 0.062 0.000 0.646 74 A CB -0.547 18.479 19.000 0.042 0.000 0.806 74 A HN 0.527 nan 8.150 nan 0.000 0.448 75 S N -0.430 115.325 115.700 0.091 0.000 2.461 75 S HA 0.136 4.600 4.470 -0.011 0.000 0.228 75 S C 0.726 175.416 174.600 0.150 0.000 1.005 75 S CA -0.157 58.103 58.200 0.099 0.000 0.942 75 S CB -0.691 62.560 63.200 0.084 0.000 0.776 75 S HN 0.395 nan 8.310 nan 0.000 0.514 76 L N 2.239 123.591 121.223 0.216 0.000 2.490 76 L HA 0.182 4.516 4.340 -0.011 0.000 0.274 76 L C 0.480 177.550 176.870 0.334 0.000 1.201 76 L CA 0.121 55.170 54.840 0.349 0.000 0.869 76 L CB 0.300 42.607 42.059 0.413 0.000 1.123 76 L HN 0.438 nan 8.230 nan 0.000 0.484 77 Q N 1.341 121.270 119.800 0.214 0.000 2.297 77 Q HA 0.190 4.524 4.340 -0.011 0.000 0.268 77 Q C -0.779 174.951 176.000 -0.450 0.000 1.045 77 Q CA -0.912 54.830 55.803 -0.101 0.000 0.861 77 Q CB 1.877 30.536 28.738 -0.131 0.000 1.344 77 Q HN 0.385 nan 8.270 nan 0.000 0.452 78 D N 1.915 121.805 120.400 -0.849 0.000 2.671 78 D HA -0.024 4.610 4.640 -0.011 0.000 0.228 78 D C 0.111 176.122 176.300 -0.481 0.000 1.102 78 D CA 0.162 53.535 54.000 -1.046 0.000 1.044 78 D CB -0.071 40.190 40.800 -0.898 0.000 1.113 78 D HN 0.626 nan 8.370 nan 0.000 0.480 79 E N 0.472 120.379 120.200 -0.489 0.000 2.660 79 E HA 0.036 4.380 4.350 -0.011 0.000 0.216 79 E C -0.662 175.622 176.600 -0.528 0.000 0.986 79 E CA -0.548 55.556 56.400 -0.492 0.000 1.037 79 E CB 0.026 29.405 29.700 -0.536 0.000 1.041 79 E HN 0.159 nan 8.360 nan 0.000 0.480 80 Y N 1.053 121.346 120.300 -0.012 0.000 2.352 80 Y HA 0.292 4.835 4.550 -0.011 0.000 0.339 80 Y C 0.822 176.701 175.900 -0.036 0.000 0.992 80 Y CA -1.005 57.117 58.100 0.037 0.000 1.100 80 Y CB 1.504 40.033 38.460 0.116 0.000 1.192 80 Y HN -0.099 nan 8.280 nan 0.000 0.458 81 D N 1.516 121.958 120.400 0.071 0.000 2.183 81 D HA -0.061 4.572 4.640 -0.011 0.000 0.205 81 D C -0.541 175.424 176.300 -0.557 0.000 0.962 81 D CA 1.511 55.373 54.000 -0.231 0.000 0.849 81 D CB 0.304 40.994 40.800 -0.183 0.000 0.978 81 D HN 0.401 nan 8.370 nan 0.000 0.488 82 Y N -0.431 119.934 120.300 0.109 0.000 2.492 82 Y HA 0.418 4.962 4.550 -0.011 0.000 0.346 82 Y C -0.376 175.496 175.900 -0.047 0.000 0.997 82 Y CA -0.947 57.129 58.100 -0.040 0.000 1.025 82 Y CB 2.324 40.732 38.460 -0.086 0.000 1.263 82 Y HN -0.411 nan 8.280 nan 0.000 0.454 83 V N 3.779 123.659 119.914 -0.058 0.000 2.588 83 V HA 0.448 4.561 4.120 -0.011 0.000 0.304 83 V C -1.168 174.797 176.094 -0.214 0.000 1.042 83 V CA -1.055 61.206 62.300 -0.065 0.000 0.877 83 V CB 1.480 33.265 31.823 -0.063 0.000 0.996 83 V HN 0.521 nan 8.190 nan 0.000 0.425 84 F N 3.383 123.399 119.950 0.110 0.000 2.402 84 F HA 0.451 4.972 4.527 -0.009 0.000 0.355 84 F C 0.175 176.076 175.800 0.169 0.000 1.123 84 F CA -0.525 57.547 58.000 0.120 0.000 1.021 84 F CB 1.060 40.093 39.000 0.055 0.000 1.160 84 F HN 0.567 nan 8.300 nan 0.000 0.451 85 H N 5.071 124.285 119.070 0.239 0.000 2.724 85 H HA 0.418 4.967 4.556 -0.011 0.000 0.278 85 H C -0.208 175.235 175.328 0.191 0.000 1.159 85 H CA -0.689 55.480 56.048 0.201 0.000 1.254 85 H CB 0.408 30.311 29.762 0.234 0.000 1.412 85 H HN 0.700 nan 8.280 nan 0.000 0.488 86 L N 3.063 124.343 121.223 0.096 0.000 2.693 86 L HA 0.446 4.780 4.340 -0.011 0.000 0.235 86 L C 1.174 178.025 176.870 -0.032 0.000 1.127 86 L CA -0.144 54.682 54.840 -0.024 0.000 0.914 86 L CB 0.025 42.110 42.059 0.044 0.000 1.193 86 L HN 0.502 nan 8.230 nan 0.000 0.502 87 A N 0.347 123.196 122.820 0.048 0.000 2.483 87 A HA 0.459 4.773 4.320 -0.011 0.000 0.238 87 A C 0.234 177.850 177.584 0.053 0.000 1.070 87 A CA 0.657 52.766 52.037 0.119 0.000 0.770 87 A CB 0.532 19.672 19.000 0.233 0.000 1.008 87 A HN 0.159 nan 8.150 nan 0.000 0.497 88 T N -0.578 114.046 114.554 0.116 0.000 2.739 88 T HA 0.442 4.786 4.350 -0.011 0.000 0.303 88 T C -1.996 172.852 174.700 0.247 0.000 1.389 88 T CA -0.314 61.865 62.100 0.133 0.000 1.001 88 T CB 0.864 69.799 68.868 0.112 0.000 1.436 88 T HN 0.656 nan 8.240 nan 0.000 0.500 89 Y N 3.068 123.450 120.300 0.136 0.000 2.504 89 Y HA 0.433 4.977 4.550 -0.010 0.000 0.339 89 Y C 0.017 176.044 175.900 0.211 0.000 0.974 89 Y CA -0.763 57.430 58.100 0.155 0.000 1.232 89 Y CB 0.123 38.653 38.460 0.117 0.000 1.108 89 Y HN 0.601 nan 8.280 nan 0.000 0.509 90 H N 5.258 124.156 119.070 -0.286 0.000 2.723 90 H HA 0.475 5.026 4.556 -0.009 0.000 0.294 90 H C -0.156 174.908 175.328 -0.439 0.000 1.079 90 H CA 0.718 56.619 56.048 -0.244 0.000 1.411 90 H CB 0.577 30.231 29.762 -0.179 0.000 1.439 90 H HN 0.967 nan 8.280 nan 0.000 0.474 91 G N 4.053 112.611 108.800 -0.402 0.000 3.187 91 G HA2 -0.036 3.918 3.960 -0.011 0.000 0.175 91 G HA3 -0.036 3.918 3.960 -0.011 0.000 0.175 91 G C 0.690 175.271 174.900 -0.531 0.000 1.112 91 G CA -0.461 44.201 45.100 -0.730 0.000 0.821 91 G HN 0.525 nan 8.290 nan 0.000 0.636 92 N N 0.133 118.429 118.700 -0.674 0.000 2.021 92 N HA -0.193 4.541 4.740 -0.011 0.000 0.198 92 N C 2.416 177.854 175.510 -0.120 0.000 1.041 92 N CA 1.955 54.822 53.050 -0.306 0.000 0.862 92 N CB -0.398 37.937 38.487 -0.253 0.000 1.048 92 N HN 0.319 nan 8.380 nan 0.000 0.427 93 Q N 0.598 120.313 119.800 -0.142 0.000 2.084 93 Q HA -0.012 4.322 4.340 -0.011 0.000 0.202 93 Q C 2.518 178.496 176.000 -0.035 0.000 0.978 93 Q CA 1.188 56.948 55.803 -0.070 0.000 0.844 93 Q CB -0.608 28.068 28.738 -0.103 0.000 0.898 93 Q HN 0.529 nan 8.270 nan 0.000 0.426 94 S N 1.142 116.774 115.700 -0.113 0.000 2.368 94 S HA -0.196 4.267 4.470 -0.011 0.000 0.225 94 S C 2.227 176.972 174.600 0.242 0.000 1.030 94 S CA 1.491 59.652 58.200 -0.066 0.000 0.999 94 S CB -0.485 62.509 63.200 -0.344 0.000 0.844 94 S HN 0.787 nan 8.310 nan 0.000 0.459 95 S N 1.833 117.678 115.700 0.243 0.000 2.383 95 S HA 0.001 4.464 4.470 -0.011 0.000 0.227 95 S C 1.799 176.521 174.600 0.203 0.000 1.026 95 S CA 0.800 59.201 58.200 0.335 0.000 0.981 95 S CB -0.711 62.681 63.200 0.321 0.000 0.818 95 S HN 0.479 nan 8.310 nan 0.000 0.472 96 I N 1.443 122.103 120.570 0.150 0.000 2.226 96 I HA -0.184 3.980 4.170 -0.011 0.000 0.245 96 I C 2.786 178.986 176.117 0.138 0.000 1.100 96 I CA 1.904 63.275 61.300 0.118 0.000 1.374 96 I CB -0.536 37.519 38.000 0.092 0.000 1.057 96 I HN 0.423 nan 8.210 nan 0.000 0.413 97 H N 0.163 119.286 119.070 0.088 0.000 2.353 97 H HA -0.135 4.415 4.556 -0.010 0.000 0.300 97 H C 0.477 175.865 175.328 0.100 0.000 1.090 97 H CA 1.592 57.701 56.048 0.100 0.000 1.327 97 H CB 0.244 30.063 29.762 0.096 0.000 1.383 97 H HN 0.129 nan 8.280 nan 0.000 0.508 98 D N -1.752 118.756 120.400 0.180 0.000 2.381 98 D HA 0.148 4.782 4.640 -0.011 0.000 0.245 98 D C -2.211 174.117 176.300 0.047 0.000 1.297 98 D CA -1.928 52.122 54.000 0.084 0.000 0.931 98 D CB 1.096 41.985 40.800 0.148 0.000 1.334 98 D HN 0.075 nan 8.370 nan 0.000 0.535 99 P HA -0.028 nan 4.420 nan 0.000 0.221 99 P C 1.597 178.894 177.300 -0.004 0.000 1.145 99 P CA 0.720 63.834 63.100 0.025 0.000 0.795 99 P CB 0.430 32.145 31.700 0.025 0.000 0.775 100 L N -1.501 119.704 121.223 -0.030 0.000 2.131 100 L HA -0.016 4.318 4.340 -0.011 0.000 0.206 100 L C 2.446 179.265 176.870 -0.085 0.000 1.087 100 L CA 1.197 56.019 54.840 -0.029 0.000 0.767 100 L CB -1.222 40.819 42.059 -0.031 0.000 0.917 100 L HN -0.060 nan 8.230 nan 0.000 0.441 101 A N 0.476 123.179 122.820 -0.195 0.000 1.933 101 A HA -0.297 4.016 4.320 -0.011 0.000 0.218 101 A C 1.941 179.009 177.584 -0.860 0.000 1.175 101 A CA 2.196 53.961 52.037 -0.454 0.000 0.628 101 A CB -0.667 18.054 19.000 -0.464 0.000 0.814 101 A HN 0.474 nan 8.150 nan 0.000 0.444 102 D N -1.662 118.298 120.400 -0.733 0.000 2.117 102 D HA -0.238 4.396 4.640 -0.011 0.000 0.197 102 D C 1.777 177.992 176.300 -0.142 0.000 0.987 102 D CA 1.708 55.456 54.000 -0.420 0.000 0.829 102 D CB -0.200 40.605 40.800 0.007 0.000 0.961 102 D HN 0.658 nan 8.370 nan 0.000 0.460 103 H N -0.337 118.654 119.070 -0.132 0.000 2.321 103 H HA -0.086 4.464 4.556 -0.011 0.000 0.300 103 H C 1.868 177.174 175.328 -0.035 0.000 1.087 103 H CA 2.057 58.083 56.048 -0.037 0.000 1.319 103 H CB -0.121 29.633 29.762 -0.014 0.000 1.379 103 H HN 0.104 nan 8.280 nan 0.000 0.501 104 E N 0.226 120.418 120.200 -0.015 0.000 2.118 104 E HA -0.143 4.201 4.350 -0.011 0.000 0.195 104 E C 1.020 177.582 176.600 -0.063 0.000 0.992 104 E CA 1.672 58.051 56.400 -0.034 0.000 0.804 104 E CB -0.089 29.600 29.700 -0.018 0.000 0.741 104 E HN 0.526 nan 8.360 nan 0.000 0.458 105 N N -0.364 118.298 118.700 -0.062 0.000 2.203 105 N HA 0.049 4.783 4.740 -0.011 0.000 0.207 105 N C 0.387 175.943 175.510 0.077 0.000 1.130 105 N CA 0.138 53.212 53.050 0.040 0.000 0.861 105 N CB 0.625 39.196 38.487 0.140 0.000 1.005 105 N HN 0.113 nan 8.380 nan 0.000 0.507 106 N N -0.871 117.829 118.700 0.001 0.000 2.160 106 N HA 0.107 4.840 4.740 -0.011 0.000 0.242 106 N C 1.005 176.496 175.510 -0.033 0.000 1.204 106 N CA 0.638 53.692 53.050 0.006 0.000 0.813 106 N CB 0.523 39.017 38.487 0.011 0.000 1.384 106 N HN -0.137 nan 8.380 nan 0.000 0.476 107 T N 0.470 114.939 114.554 -0.142 0.000 3.087 107 T HA 0.154 4.497 4.350 -0.011 0.000 0.237 107 T C 1.562 176.191 174.700 -0.118 0.000 0.990 107 T CA 0.211 62.248 62.100 -0.105 0.000 1.160 107 T CB 0.230 68.949 68.868 -0.249 0.000 0.923 107 T HN 0.014 nan 8.240 nan 0.000 0.442 108 L N 2.272 123.312 121.223 -0.305 0.000 2.201 108 L HA -0.036 4.297 4.340 -0.011 0.000 0.212 108 L C 2.541 179.302 176.870 -0.180 0.000 1.105 108 L CA 1.777 56.495 54.840 -0.204 0.000 0.775 108 L CB -1.050 40.918 42.059 -0.151 0.000 0.913 108 L HN 0.427 nan 8.230 nan 0.000 0.440 109 T N -4.371 110.103 114.554 -0.134 0.000 2.635 109 T HA -0.234 4.109 4.350 -0.011 0.000 0.267 109 T C 1.783 176.294 174.700 -0.316 0.000 1.040 109 T CA 2.093 64.107 62.100 -0.143 0.000 1.156 109 T CB -1.314 67.565 68.868 0.019 0.000 0.863 109 T HN 0.363 nan 8.240 nan 0.000 0.430 110 T N 2.389 116.791 114.554 -0.254 0.000 2.708 110 T HA 0.015 4.359 4.350 -0.011 0.000 0.266 110 T C 1.866 176.069 174.700 -0.829 0.000 1.037 110 T CA 1.253 63.005 62.100 -0.579 0.000 1.146 110 T CB -0.593 68.084 68.868 -0.318 0.000 0.865 110 T HN 0.208 nan 8.240 nan 0.000 0.435 111 L N 1.249 122.073 121.223 -0.664 0.000 1.994 111 L HA -0.036 4.298 4.340 -0.011 0.000 0.208 111 L C 2.221 178.789 176.870 -0.503 0.000 1.071 111 L CA 1.838 56.203 54.840 -0.791 0.000 0.745 111 L CB -0.492 41.109 42.059 -0.763 0.000 0.892 111 L HN 0.091 nan 8.230 nan 0.000 0.431 112 K N -0.957 119.221 120.400 -0.370 0.000 2.097 112 K HA -0.163 4.151 4.320 -0.011 0.000 0.205 112 K C 2.020 178.441 176.600 -0.298 0.000 1.050 112 K CA 1.427 57.553 56.287 -0.269 0.000 0.938 112 K CB -0.432 31.952 32.500 -0.192 0.000 0.718 112 K HN 0.250 nan 8.250 nan 0.000 0.442 113 L N 0.445 121.443 121.223 -0.375 0.000 1.994 113 L HA -0.196 4.137 4.340 -0.011 0.000 0.208 113 L C 2.090 178.793 176.870 -0.277 0.000 1.071 113 L CA 1.789 56.422 54.840 -0.344 0.000 0.745 113 L CB -0.614 41.164 42.059 -0.468 0.000 0.892 113 L HN 0.114 nan 8.230 nan 0.000 0.431 114 Y N 0.124 120.068 120.300 -0.593 0.000 2.224 114 Y HA -0.214 4.330 4.550 -0.011 0.000 0.289 114 Y C 2.743 178.154 175.900 -0.815 0.000 1.146 114 Y CA 1.381 58.993 58.100 -0.813 0.000 1.182 114 Y CB -0.933 36.773 38.460 -1.257 0.000 0.983 114 Y HN 0.401 nan 8.280 nan 0.000 0.524 115 E N 0.535 120.457 120.200 -0.463 0.000 2.110 115 E HA -0.209 4.134 4.350 -0.011 0.000 0.193 115 E C 2.333 178.772 176.600 -0.268 0.000 0.988 115 E CA 1.239 57.504 56.400 -0.225 0.000 0.804 115 E CB -0.052 29.579 29.700 -0.116 0.000 0.745 115 E HN 0.095 nan 8.360 nan 0.000 0.458 116 R N 0.028 120.346 120.500 -0.304 0.000 2.073 116 R HA 0.072 4.406 4.340 -0.011 0.000 0.229 116 R C 2.082 177.980 176.300 -0.670 0.000 1.120 116 R CA 1.304 57.192 56.100 -0.354 0.000 0.967 116 R CB -0.527 29.608 30.300 -0.274 0.000 0.862 116 R HN 0.315 nan 8.270 nan 0.000 0.436 117 L N 1.459 122.275 121.223 -0.678 0.000 2.478 117 L HA -0.018 4.316 4.340 -0.011 0.000 0.223 117 L C 2.044 178.566 176.870 -0.580 0.000 1.140 117 L CA 1.013 55.332 54.840 -0.868 0.000 0.842 117 L CB -0.441 41.326 42.059 -0.486 0.000 0.953 117 L HN 0.278 nan 8.230 nan 0.000 0.452 118 K N -0.812 119.301 120.400 -0.479 0.000 2.283 118 K HA -0.160 4.154 4.320 -0.011 0.000 0.202 118 K C 1.159 177.548 176.600 -0.352 0.000 1.048 118 K CA 1.218 57.264 56.287 -0.403 0.000 0.948 118 K CB -0.132 32.041 32.500 -0.545 0.000 0.742 118 K HN 0.374 nan 8.250 nan 0.000 0.458 119 H N -0.511 118.523 119.070 -0.059 0.000 2.652 119 H HA 0.209 4.758 4.556 -0.011 0.000 0.274 119 H C -0.334 175.142 175.328 0.247 0.000 1.021 119 H CA -0.748 55.343 56.048 0.071 0.000 1.187 119 H CB 0.022 29.820 29.762 0.060 0.000 1.505 119 H HN 0.017 nan 8.280 nan 0.000 0.530 120 F N 1.634 121.620 119.950 0.059 0.000 2.518 120 F HA 0.094 4.614 4.527 -0.011 0.000 0.359 120 F C 1.560 177.376 175.800 0.027 0.000 1.118 120 F CA -0.176 57.851 58.000 0.044 0.000 1.287 120 F CB 1.022 40.045 39.000 0.039 0.000 1.132 120 F HN -0.132 nan 8.300 nan 0.000 0.587 121 K N 1.927 122.420 120.400 0.156 0.000 2.399 121 K HA 0.095 4.409 4.320 -0.011 0.000 0.196 121 K C 1.823 178.436 176.600 0.021 0.000 1.103 121 K CA 0.180 56.510 56.287 0.070 0.000 0.986 121 K CB 0.157 32.677 32.500 0.033 0.000 0.952 121 K HN 0.532 nan 8.250 nan 0.000 0.541 122 R N 0.854 121.352 120.500 -0.003 0.000 2.236 122 R HA 0.154 4.487 4.340 -0.011 0.000 0.208 122 R C 0.345 176.617 176.300 -0.047 0.000 1.036 122 R CA 0.069 56.144 56.100 -0.041 0.000 1.001 122 R CB 0.064 30.317 30.300 -0.078 0.000 0.896 122 R HN -0.013 nan 8.270 nan 0.000 0.464 123 L N 2.107 123.338 121.223 0.013 0.000 2.534 123 L HA -0.036 4.297 4.340 -0.011 0.000 0.271 123 L C 0.892 177.688 176.870 -0.123 0.000 1.178 123 L CA -0.038 54.778 54.840 -0.040 0.000 0.907 123 L CB 0.752 42.833 42.059 0.036 0.000 1.164 123 L HN 0.028 nan 8.230 nan 0.000 0.482 124 K N 1.949 122.170 120.400 -0.298 0.000 2.128 124 K HA 0.121 4.434 4.320 -0.011 0.000 0.202 124 K C -0.103 176.425 176.600 -0.119 0.000 1.050 124 K CA 0.932 57.066 56.287 -0.256 0.000 0.966 124 K CB 0.185 32.423 32.500 -0.437 0.000 0.759 124 K HN 0.221 nan 8.250 nan 0.000 0.454 125 K N -0.859 119.465 120.400 -0.127 0.000 2.542 125 K HA 0.413 4.726 4.320 -0.011 0.000 0.259 125 K C -1.871 174.710 176.600 -0.032 0.000 0.932 125 K CA -0.449 55.852 56.287 0.023 0.000 0.820 125 K CB 2.288 34.897 32.500 0.182 0.000 1.345 125 K HN -0.260 nan 8.250 nan 0.000 0.432 126 V N 3.473 123.353 119.914 -0.057 0.000 2.350 126 V HA 0.474 4.588 4.120 -0.011 0.000 0.285 126 V C -0.773 175.310 176.094 -0.017 0.000 1.014 126 V CA -0.926 61.330 62.300 -0.073 0.000 0.831 126 V CB 1.595 33.355 31.823 -0.105 0.000 1.000 126 V HN 0.478 nan 8.190 nan 0.000 0.433 127 V N 5.586 125.460 119.914 -0.067 0.000 2.398 127 V HA 0.391 4.504 4.120 -0.011 0.000 0.286 127 V C -0.785 175.456 176.094 0.244 0.000 1.026 127 V CA -0.724 61.610 62.300 0.056 0.000 0.868 127 V CB 1.494 33.298 31.823 -0.031 0.000 0.982 127 V HN 0.768 nan 8.190 nan 0.000 0.443 128 Y N 4.560 124.948 120.300 0.146 0.000 2.328 128 Y HA 0.511 5.055 4.550 -0.011 0.000 0.337 128 Y C 0.622 176.552 175.900 0.050 0.000 0.966 128 Y CA -1.195 56.983 58.100 0.130 0.000 1.136 128 Y CB 1.643 40.229 38.460 0.210 0.000 1.170 128 Y HN 0.682 nan 8.280 nan 0.000 0.470 129 S N 5.379 120.775 115.700 -0.507 0.000 2.414 129 S HA 0.723 5.187 4.470 -0.011 0.000 0.290 129 S C 0.125 174.028 174.600 -1.163 0.000 1.160 129 S CA -0.436 57.397 58.200 -0.611 0.000 1.069 129 S CB 0.224 63.261 63.200 -0.272 0.000 1.012 129 S HN 0.894 nan 8.310 nan 0.000 0.510 130 A N 3.249 125.516 122.820 -0.921 0.000 2.248 130 A HA 0.896 5.209 4.320 -0.011 0.000 0.316 130 A C 0.359 177.598 177.584 -0.575 0.000 1.101 130 A CA -0.662 50.965 52.037 -0.683 0.000 0.875 130 A CB 0.532 19.360 19.000 -0.287 0.000 1.207 130 A HN 1.349 nan 8.150 nan 0.000 0.504 131 A N -0.254 122.358 122.820 -0.347 0.000 2.310 131 A HA 0.654 4.968 4.320 -0.011 0.000 0.299 131 A C 0.634 178.132 177.584 -0.143 0.000 1.147 131 A CA 0.122 52.010 52.037 -0.249 0.000 0.818 131 A CB 0.252 19.180 19.000 -0.120 0.000 1.096 131 A HN 1.606 nan 8.150 nan 0.000 0.495 148 E N 1.191 121.385 120.200 -0.011 0.000 2.694 148 E HA 0.114 4.458 4.350 -0.011 0.000 0.250 148 E C -0.362 176.211 176.600 -0.044 0.000 0.963 148 E CA 0.839 57.219 56.400 -0.033 0.000 0.949 148 E CB 0.425 30.081 29.700 -0.075 0.000 0.911 148 E HN 0.404 nan 8.360 nan 0.000 0.500 149 T N -0.646 113.885 114.554 -0.038 0.000 2.930 149 T HA 0.467 4.810 4.350 -0.011 0.000 0.290 149 T C -0.184 174.482 174.700 -0.057 0.000 1.052 149 T CA -1.056 61.019 62.100 -0.042 0.000 1.017 149 T CB 1.468 70.320 68.868 -0.027 0.000 1.137 149 T HN 0.109 nan 8.240 nan 0.000 0.511 150 D N 1.046 121.407 120.400 -0.065 0.000 2.670 150 D HA 0.334 4.967 4.640 -0.011 0.000 0.255 150 D C -0.354 175.889 176.300 -0.097 0.000 1.286 150 D CA -0.175 53.768 54.000 -0.095 0.000 0.830 150 D CB 0.090 40.827 40.800 -0.105 0.000 1.065 150 D HN 0.442 nan 8.370 nan 0.000 0.486 151 I N 1.669 122.203 120.570 -0.060 0.000 2.377 151 I HA 0.350 4.513 4.170 -0.011 0.000 0.293 151 I C 0.382 176.486 176.117 -0.022 0.000 0.987 151 I CA -1.125 60.154 61.300 -0.035 0.000 1.185 151 I CB 1.444 39.437 38.000 -0.012 0.000 1.341 151 I HN -0.234 nan 8.210 nan 0.000 0.455 152 V N 2.300 122.216 119.914 0.005 0.000 2.962 152 V HA 0.699 4.812 4.120 -0.011 0.000 0.313 152 V C -0.281 175.857 176.094 0.073 0.000 1.099 152 V CA -0.677 61.646 62.300 0.037 0.000 0.971 152 V CB 1.848 33.703 31.823 0.053 0.000 1.028 152 V HN 0.746 nan 8.190 nan 0.000 0.430 153 S N 1.768 117.511 115.700 0.073 0.000 2.541 153 S HA 0.584 5.047 4.470 -0.011 0.000 0.283 153 S C 0.772 175.410 174.600 0.064 0.000 1.196 153 S CA -0.772 57.482 58.200 0.089 0.000 1.062 153 S CB 1.120 64.386 63.200 0.110 0.000 1.009 153 S HN 0.782 nan 8.310 nan 0.000 0.502 154 L N 3.559 124.787 121.223 0.008 0.000 2.362 154 L HA 0.046 4.379 4.340 -0.011 0.000 0.219 154 L C 0.872 177.586 176.870 -0.260 0.000 1.134 154 L CA 0.634 55.392 54.840 -0.135 0.000 0.807 154 L CB -0.366 41.548 42.059 -0.241 0.000 0.927 154 L HN 0.646 nan 8.230 nan 0.000 0.447 155 H N 0.218 119.309 119.070 0.034 0.000 2.508 155 H HA 0.217 4.766 4.556 -0.011 0.000 0.344 155 H C 0.369 175.708 175.328 0.018 0.000 1.192 155 H CA -0.603 55.459 56.048 0.023 0.000 1.290 155 H CB 1.050 30.823 29.762 0.018 0.000 1.571 155 H HN 0.015 nan 8.280 nan 0.000 0.555 156 N N 0.785 119.572 118.700 0.145 0.000 2.741 156 N HA -0.194 4.540 4.740 -0.011 0.000 0.250 156 N C -0.916 174.621 175.510 0.044 0.000 1.115 156 N CA 0.400 53.497 53.050 0.078 0.000 0.724 156 N CB -1.424 37.102 38.487 0.066 0.000 1.090 156 N HN 0.570 nan 8.380 nan 0.000 0.558 157 N N 1.755 120.474 118.700 0.031 0.000 2.500 157 N HA 0.069 4.803 4.740 -0.011 0.000 0.236 157 N C 0.971 176.488 175.510 0.012 0.000 1.022 157 N CA -0.295 52.759 53.050 0.007 0.000 0.935 157 N CB 0.881 39.354 38.487 -0.023 0.000 1.147 157 N HN 0.264 nan 8.380 nan 0.000 0.512 158 D N -0.079 120.333 120.400 0.020 0.000 2.347 158 D HA -0.087 4.546 4.640 -0.011 0.000 0.215 158 D C 0.079 176.396 176.300 0.028 0.000 0.976 158 D CA 0.384 54.399 54.000 0.025 0.000 0.884 158 D CB 0.267 41.080 40.800 0.022 0.000 0.915 158 D HN 0.362 nan 8.370 nan 0.000 0.526 159 S N -1.775 113.944 115.700 0.031 0.000 2.570 159 S HA 0.446 4.910 4.470 -0.011 0.000 0.270 159 S C -2.632 171.991 174.600 0.037 0.000 1.149 159 S CA -1.143 57.087 58.200 0.049 0.000 0.837 159 S CB 2.195 65.439 63.200 0.073 0.000 1.124 159 S HN -0.328 nan 8.310 nan 0.000 0.465 160 P HA -0.089 nan 4.420 nan 0.000 0.216 160 P C 1.172 178.480 177.300 0.014 0.000 1.150 160 P CA 0.987 64.100 63.100 0.022 0.000 0.837 160 P CB -0.204 31.536 31.700 0.066 0.000 0.786 161 Y N 0.822 121.105 120.300 -0.029 0.000 2.081 161 Y HA -0.282 4.261 4.550 -0.011 0.000 0.280 161 Y C 2.322 178.156 175.900 -0.109 0.000 1.163 161 Y CA 2.209 60.282 58.100 -0.044 0.000 1.135 161 Y CB -0.921 37.517 38.460 -0.037 0.000 0.970 161 Y HN -0.115 nan 8.280 nan 0.000 0.498 162 S N 0.345 116.103 115.700 0.097 0.000 2.382 162 S HA -0.235 4.229 4.470 -0.011 0.000 0.228 162 S C 1.980 176.444 174.600 -0.227 0.000 1.027 162 S CA 1.733 59.914 58.200 -0.030 0.000 0.991 162 S CB -0.381 62.836 63.200 0.029 0.000 0.823 162 S HN 0.507 nan 8.310 nan 0.000 0.469 163 M N 0.945 120.353 119.600 -0.320 0.000 2.099 163 M HA -0.072 4.402 4.480 -0.011 0.000 0.262 163 M C 2.412 178.062 176.300 -1.084 0.000 1.067 163 M CA 1.107 55.977 55.300 -0.716 0.000 1.124 163 M CB -0.613 31.566 32.600 -0.701 0.000 1.353 163 M HN 0.184 nan 8.290 nan 0.000 0.410 164 S N 0.308 115.603 115.700 -0.675 0.000 2.370 164 S HA -0.115 4.348 4.470 -0.011 0.000 0.226 164 S C 1.883 176.319 174.600 -0.274 0.000 1.033 164 S CA 1.122 59.067 58.200 -0.425 0.000 1.011 164 S CB -0.174 62.882 63.200 -0.241 0.000 0.852 164 S HN 0.291 nan 8.310 nan 0.000 0.457 165 K N 1.253 121.453 120.400 -0.334 0.000 2.057 165 K HA 0.086 4.399 4.320 -0.011 0.000 0.207 165 K C 1.907 178.508 176.600 0.001 0.000 1.049 165 K CA 0.964 57.144 56.287 -0.179 0.000 0.931 165 K CB -0.711 31.587 32.500 -0.335 0.000 0.714 165 K HN 0.415 nan 8.250 nan 0.000 0.440 166 I N 0.211 120.736 120.570 -0.075 0.000 2.252 166 I HA -0.231 3.933 4.170 -0.011 0.000 0.245 166 I C 1.922 178.222 176.117 0.306 0.000 1.102 166 I CA 0.841 62.194 61.300 0.087 0.000 1.385 166 I CB -0.251 37.799 38.000 0.084 0.000 1.064 166 I HN -0.063 nan 8.210 nan 0.000 0.414 167 F N 1.079 121.042 119.950 0.021 0.000 2.171 167 F HA -0.109 4.412 4.527 -0.011 0.000 0.300 167 F C 2.557 178.141 175.800 -0.361 0.000 1.090 167 F CA 1.106 58.995 58.000 -0.184 0.000 1.293 167 F CB -1.870 36.929 39.000 -0.336 0.000 1.013 167 F HN 0.052 nan 8.300 nan 0.000 0.486 168 G N -0.512 108.281 108.800 -0.011 0.000 2.443 168 G HA2 -0.180 3.773 3.960 -0.011 0.000 0.219 168 G HA3 -0.180 3.773 3.960 -0.011 0.000 0.219 168 G C 1.617 176.370 174.900 -0.246 0.000 1.131 168 G CA 0.440 45.384 45.100 -0.260 0.000 0.775 168 G HN 0.346 nan 8.290 nan 0.000 0.547 169 E N -0.113 120.132 120.200 0.074 0.000 2.072 169 E HA -0.085 4.258 4.350 -0.011 0.000 0.191 169 E C 2.133 178.778 176.600 0.074 0.000 0.985 169 E CA 0.573 57.037 56.400 0.108 0.000 0.801 169 E CB -0.238 29.506 29.700 0.072 0.000 0.750 169 E HN 0.494 nan 8.360 nan 0.000 0.452 170 F N 0.303 120.254 119.950 0.001 0.000 2.065 170 F HA -0.262 4.259 4.527 -0.011 0.000 0.298 170 F C 2.287 178.179 175.800 0.154 0.000 1.112 170 F CA 1.367 59.369 58.000 0.003 0.000 1.212 170 F CB -0.541 38.370 39.000 -0.148 0.000 0.975 170 F HN 0.062 nan 8.300 nan 0.000 0.476 171 Y N -0.278 120.240 120.300 0.363 0.000 2.181 171 Y HA -0.209 4.334 4.550 -0.011 0.000 0.288 171 Y C 2.703 178.950 175.900 0.579 0.000 1.146 171 Y CA 1.029 59.398 58.100 0.448 0.000 1.164 171 Y CB -1.530 37.083 38.460 0.255 0.000 0.982 171 Y HN -0.047 nan 8.280 nan 0.000 0.515 172 S N -0.530 115.510 115.700 0.567 0.000 2.368 172 S HA -0.144 4.319 4.470 -0.011 0.000 0.225 172 S C 2.314 177.083 174.600 0.282 0.000 1.030 172 S CA 1.347 59.794 58.200 0.412 0.000 0.999 172 S CB -0.629 62.735 63.200 0.272 0.000 0.844 172 S HN 0.230 nan 8.310 nan 0.000 0.459 173 V N 0.493 120.559 119.914 0.254 0.000 2.358 173 V HA -0.158 3.955 4.120 -0.011 0.000 0.246 173 V C 1.935 178.175 176.094 0.243 0.000 1.047 173 V CA 1.772 64.191 62.300 0.197 0.000 1.035 173 V CB -0.726 31.161 31.823 0.107 0.000 0.658 173 V HN 0.567 nan 8.190 nan 0.000 0.452 174 Y N -0.025 120.397 120.300 0.204 0.000 2.145 174 Y HA -0.281 4.262 4.550 -0.011 0.000 0.286 174 Y C 2.363 178.277 175.900 0.022 0.000 1.145 174 Y CA 1.750 59.913 58.100 0.104 0.000 1.148 174 Y CB -0.498 38.032 38.460 0.116 0.000 0.981 174 Y HN 0.287 nan 8.280 nan 0.000 0.507 175 Y N -0.688 119.658 120.300 0.076 0.000 2.352 175 Y HA -0.239 4.305 4.550 -0.010 0.000 0.292 175 Y C 2.927 178.747 175.900 -0.134 0.000 1.136 175 Y CA 1.867 59.925 58.100 -0.069 0.000 1.227 175 Y CB -0.644 37.823 38.460 0.011 0.000 0.991 175 Y HN 0.374 nan 8.280 nan 0.000 0.545 176 H N -0.028 119.031 119.070 -0.019 0.000 2.326 176 H HA -0.160 4.390 4.556 -0.011 0.000 0.301 176 H C 2.427 177.684 175.328 -0.119 0.000 1.081 176 H CA 1.934 57.948 56.048 -0.058 0.000 1.334 176 H CB 0.128 29.873 29.762 -0.029 0.000 1.385 176 H HN 0.194 nan 8.280 nan 0.000 0.504 177 K N 0.327 120.551 120.400 -0.292 0.000 2.057 177 K HA -0.115 4.198 4.320 -0.011 0.000 0.206 177 K C 2.272 178.608 176.600 -0.440 0.000 1.050 177 K CA 1.732 57.812 56.287 -0.344 0.000 0.935 177 K CB -0.236 32.164 32.500 -0.168 0.000 0.715 177 K HN 0.449 nan 8.250 nan 0.000 0.439 178 Q N -0.987 118.428 119.800 -0.642 0.000 2.212 178 Q HA 0.042 4.376 4.340 -0.011 0.000 0.199 178 Q C 1.205 176.729 176.000 -0.793 0.000 0.950 178 Q CA 1.665 56.969 55.803 -0.832 0.000 0.863 178 Q CB 0.202 28.102 28.738 -1.397 0.000 0.944 178 Q HN 0.685 nan 8.270 nan 0.000 0.465 179 H N -1.210 117.668 119.070 -0.320 0.000 3.078 179 H HA 0.249 4.799 4.556 -0.011 0.000 0.263 179 H C -0.217 175.036 175.328 -0.125 0.000 1.177 179 H CA 0.359 56.306 56.048 -0.169 0.000 1.128 179 H CB 0.951 30.630 29.762 -0.140 0.000 1.623 179 H HN 0.160 nan 8.280 nan 0.000 0.592 180 Q N -0.123 119.600 119.800 -0.128 0.000 2.481 180 Q HA -0.192 4.142 4.340 -0.011 0.000 0.258 180 Q C -0.051 175.947 176.000 -0.004 0.000 0.961 180 Q CA 0.225 55.950 55.803 -0.131 0.000 1.121 180 Q CB -2.071 26.625 28.738 -0.070 0.000 1.503 180 Q HN 0.302 nan 8.270 nan 0.000 0.544 181 L N 2.264 123.497 121.223 0.017 0.000 2.534 181 L HA 0.203 4.537 4.340 -0.011 0.000 0.271 181 L C -1.767 175.131 176.870 0.045 0.000 1.178 181 L CA -1.018 53.816 54.840 -0.010 0.000 0.907 181 L CB 0.553 42.555 42.059 -0.095 0.000 1.164 181 L HN -0.056 nan 8.230 nan 0.000 0.482 182 P HA 0.100 nan 4.420 nan 0.000 0.225 182 P C -0.670 176.626 177.300 -0.005 0.000 1.813 182 P CA -0.417 62.718 63.100 0.058 0.000 1.013 182 P CB -0.615 31.105 31.700 0.034 0.000 1.961 183 T N -1.253 113.285 114.554 -0.027 0.000 2.897 183 T HA 0.445 4.788 4.350 -0.011 0.000 0.294 183 T C 0.045 174.744 174.700 -0.002 0.000 1.004 183 T CA -0.548 61.527 62.100 -0.041 0.000 1.106 183 T CB 1.090 69.924 68.868 -0.057 0.000 0.949 183 T HN -0.021 nan 8.240 nan 0.000 0.520 184 V N 3.223 123.180 119.914 0.071 0.000 2.577 184 V HA 0.472 4.585 4.120 -0.011 0.000 0.303 184 V C -0.015 176.190 176.094 0.184 0.000 1.042 184 V CA -1.086 61.290 62.300 0.126 0.000 0.872 184 V CB 1.858 33.769 31.823 0.147 0.000 0.998 184 V HN 0.883 nan 8.190 nan 0.000 0.423 185 R N 2.830 123.440 120.500 0.184 0.000 2.254 185 R HA 0.755 5.089 4.340 -0.011 0.000 0.318 185 R C -0.139 176.253 176.300 0.153 0.000 1.031 185 R CA -0.238 55.982 56.100 0.201 0.000 0.905 185 R CB 1.596 32.003 30.300 0.179 0.000 1.050 185 R HN 0.834 nan 8.270 nan 0.000 0.456 186 A N 4.259 127.138 122.820 0.098 0.000 2.267 186 A HA 0.373 4.686 4.320 -0.011 0.000 0.315 186 A C -0.316 177.275 177.584 0.011 0.000 1.297 186 A CA -0.768 51.349 52.037 0.133 0.000 0.865 186 A CB 0.511 19.632 19.000 0.203 0.000 1.165 186 A HN 0.700 nan 8.150 nan 0.000 0.513 187 R N 1.793 122.311 120.500 0.031 0.000 2.221 187 R HA 0.607 4.940 4.340 -0.011 0.000 0.327 187 R C -0.984 175.347 176.300 0.052 0.000 1.033 187 R CA 0.029 56.075 56.100 -0.090 0.000 0.887 187 R CB 0.735 31.021 30.300 -0.023 0.000 1.057 187 R HN 0.740 nan 8.270 nan 0.000 0.455 188 F N -1.392 118.538 119.950 -0.032 0.000 2.692 188 F HA 0.657 5.178 4.527 -0.011 0.000 0.320 188 F C -0.906 174.891 175.800 -0.005 0.000 1.123 188 F CA -1.005 56.986 58.000 -0.015 0.000 0.961 188 F CB 1.377 40.355 39.000 -0.037 0.000 1.383 188 F HN 0.335 nan 8.300 nan 0.000 0.483 189 Q N -0.683 119.277 119.800 0.268 0.000 2.578 189 Q HA 0.414 4.747 4.340 -0.011 0.000 0.284 189 Q C -1.139 174.942 176.000 0.134 0.000 0.960 189 Q CA -0.949 54.946 55.803 0.154 0.000 0.809 189 Q CB 1.077 29.856 28.738 0.069 0.000 1.462 189 Q HN 1.138 nan 8.270 nan 0.000 0.392 190 N N -1.283 117.486 118.700 0.115 0.000 2.740 190 N HA -0.136 4.597 4.740 -0.011 0.000 0.248 190 N C -0.173 175.544 175.510 0.344 0.000 1.062 190 N CA 0.920 54.042 53.050 0.121 0.000 0.704 190 N CB -1.718 36.625 38.487 -0.241 0.000 0.968 190 N HN 0.821 nan 8.380 nan 0.000 0.547 191 V N 0.959 121.080 119.914 0.344 0.000 2.740 191 V HA 0.294 4.407 4.120 -0.011 0.000 0.303 191 V C 0.410 176.841 176.094 0.561 0.000 1.054 191 V CA 0.232 62.735 62.300 0.339 0.000 1.106 191 V CB 0.203 32.114 31.823 0.146 0.000 0.957 191 V HN 0.343 nan 8.190 nan 0.000 0.486 192 Y N 1.177 121.695 120.300 0.363 0.000 2.597 192 Y HA 0.952 5.495 4.550 -0.012 0.000 0.340 192 Y C -0.121 175.974 175.900 0.326 0.000 1.097 192 Y CA -0.472 57.815 58.100 0.313 0.000 1.037 192 Y CB 1.695 40.261 38.460 0.176 0.000 1.305 192 Y HN 1.099 nan 8.280 nan 0.000 0.463 193 G N 0.487 109.358 108.800 0.117 0.000 2.356 193 G HA2 0.345 4.298 3.960 -0.011 0.000 0.288 193 G HA3 0.345 4.298 3.960 -0.011 0.000 0.288 193 G C -3.509 171.295 174.900 -0.159 0.000 1.302 193 G CA -1.130 43.951 45.100 -0.031 0.000 0.887 193 G HN 0.538 nan 8.290 nan 0.000 0.521 194 P HA 0.387 nan 4.420 nan 0.000 0.267 194 P C 1.036 177.687 177.300 -1.081 0.000 1.200 194 P CA 2.043 64.541 63.100 -1.003 0.000 0.772 194 P CB 0.916 32.125 31.700 -0.818 0.000 0.855 195 G N 1.044 108.696 108.800 -1.914 0.000 2.194 195 G HA2 -0.241 3.713 3.960 -0.011 0.000 0.236 195 G HA3 -0.241 3.713 3.960 -0.011 0.000 0.236 195 G C 0.120 174.832 174.900 -0.313 0.000 0.987 195 G CA -0.103 44.556 45.100 -0.735 0.000 0.635 195 G HN 0.640 nan 8.290 nan 0.000 0.520 196 E N 0.783 120.618 120.200 -0.607 0.000 2.105 196 E HA 0.545 4.889 4.350 -0.011 0.000 0.285 196 E C 0.043 176.546 176.600 -0.162 0.000 1.055 196 E CA -0.642 55.384 56.400 -0.623 0.000 0.843 196 E CB 0.141 29.056 29.700 -1.307 0.000 1.067 196 E HN 0.371 nan 8.360 nan 0.000 0.398 197 I N 6.147 126.690 120.570 -0.045 0.000 2.330 197 I HA 0.172 4.335 4.170 -0.011 0.000 0.289 197 I C 0.063 176.129 176.117 -0.085 0.000 1.001 197 I CA -0.768 60.566 61.300 0.056 0.000 1.193 197 I CB 1.084 39.140 38.000 0.093 0.000 1.345 197 I HN 0.456 nan 8.210 nan 0.000 0.461 198 L N 6.513 127.667 121.223 -0.115 0.000 2.540 198 L HA 0.096 4.429 4.340 -0.011 0.000 0.276 198 L C 1.424 178.153 176.870 -0.236 0.000 1.212 198 L CA 0.651 55.348 54.840 -0.238 0.000 0.893 198 L CB -0.070 41.775 42.059 -0.357 0.000 1.138 198 L HN 1.035 nan 8.230 nan 0.000 0.491 199 G N 2.069 110.718 108.800 -0.252 0.000 2.179 199 G HA2 -0.262 3.691 3.960 -0.011 0.000 0.260 199 G HA3 -0.262 3.691 3.960 -0.011 0.000 0.260 199 G C 0.469 175.400 174.900 0.051 0.000 0.977 199 G CA -0.031 45.018 45.100 -0.084 0.000 0.641 199 G HN 1.030 nan 8.290 nan 0.000 0.533 200 A N 0.118 122.898 122.820 -0.066 0.000 2.567 200 A HA 0.657 4.971 4.320 -0.011 0.000 0.240 200 A C 1.878 179.462 177.584 -0.000 0.000 1.053 200 A CA 2.114 54.133 52.037 -0.030 0.000 0.755 200 A CB -0.118 18.840 19.000 -0.071 0.000 0.978 200 A HN 2.592 nan 8.150 nan 0.000 0.507 201 G N 2.459 111.293 108.800 0.057 0.000 2.568 201 G HA2 -0.163 3.791 3.960 -0.011 0.000 0.222 201 G HA3 -0.163 3.791 3.960 -0.011 0.000 0.222 201 G C -0.101 174.898 174.900 0.165 0.000 1.321 201 G CA 0.006 45.151 45.100 0.075 0.000 0.893 201 G HN 1.076 nan 8.290 nan 0.000 0.569 202 R N -0.727 119.862 120.500 0.148 0.000 2.528 202 R HA 0.300 4.634 4.340 -0.011 0.000 0.271 202 R C 0.533 176.985 176.300 0.253 0.000 1.056 202 R CA -0.398 55.841 56.100 0.232 0.000 1.117 202 R CB 0.841 31.247 30.300 0.176 0.000 1.085 202 R HN 0.622 nan 8.270 nan 0.000 0.530 203 W N 3.195 124.584 121.300 0.148 0.000 2.417 203 W HA -0.044 4.609 4.660 -0.013 0.000 0.332 203 W C -0.389 176.107 176.519 -0.038 0.000 1.413 203 W CA 0.288 57.620 57.345 -0.022 0.000 1.299 203 W CB 0.407 29.910 29.460 0.073 0.000 1.304 203 W HN 0.564 nan 8.180 nan 0.000 0.565 204 R N 3.900 123.974 120.500 -0.709 0.000 2.552 204 R HA 0.203 4.537 4.340 -0.011 0.000 0.314 204 R C 1.265 177.120 176.300 -0.742 0.000 1.041 204 R CA 0.505 56.298 56.100 -0.512 0.000 1.076 204 R CB 0.265 30.277 30.300 -0.479 0.000 1.290 204 R HN 0.857 nan 8.270 nan 0.000 0.563 205 G N 0.497 108.432 108.800 -1.442 0.000 2.339 205 G HA2 -0.288 3.666 3.960 -0.011 0.000 0.209 205 G HA3 -0.288 3.666 3.960 -0.011 0.000 0.209 205 G C 0.335 174.591 174.900 -1.074 0.000 1.015 205 G CA 0.096 44.517 45.100 -1.132 0.000 0.635 205 G HN 0.433 nan 8.290 nan 0.000 0.499 206 T N -2.365 111.383 114.554 -1.342 0.000 2.865 206 T HA 0.708 5.051 4.350 -0.011 0.000 0.294 206 T C -2.312 171.768 174.700 -1.033 0.000 1.119 206 T CA -0.689 60.756 62.100 -1.091 0.000 1.007 206 T CB 2.640 71.115 68.868 -0.655 0.000 1.225 206 T HN -0.098 nan 8.240 nan 0.000 0.515 207 P HA 0.085 nan 4.420 nan 0.000 0.223 207 P C 1.395 178.587 177.300 -0.181 0.000 1.144 207 P CA 0.988 63.969 63.100 -0.197 0.000 0.783 207 P CB -0.279 31.438 31.700 0.027 0.000 0.771 208 A N -1.064 121.600 122.820 -0.260 0.000 2.178 208 A HA -0.141 4.172 4.320 -0.011 0.000 0.218 208 A C 2.116 179.527 177.584 -0.289 0.000 1.157 208 A CA 1.736 53.666 52.037 -0.180 0.000 0.689 208 A CB -1.676 17.225 19.000 -0.165 0.000 0.787 208 A HN 0.139 nan 8.150 nan 0.000 0.465 209 T N -0.588 113.663 114.554 -0.505 0.000 2.746 209 T HA -0.116 4.228 4.350 -0.011 0.000 0.267 209 T C 1.850 176.248 174.700 -0.503 0.000 1.039 209 T CA 1.753 63.510 62.100 -0.571 0.000 1.142 209 T CB -0.233 68.123 68.868 -0.853 0.000 0.866 209 T HN 0.220 nan 8.240 nan 0.000 0.444 210 V N -0.674 118.932 119.914 -0.513 0.000 2.283 210 V HA -0.002 4.112 4.120 -0.011 0.000 0.239 210 V C 0.752 176.457 176.094 -0.649 0.000 1.035 210 V CA 0.755 62.654 62.300 -0.668 0.000 1.018 210 V CB -0.458 30.810 31.823 -0.925 0.000 0.658 210 V HN 0.571 nan 8.190 nan 0.000 0.459 211 W N 1.211 122.435 121.300 -0.126 0.000 1.864 211 W HA 0.388 5.042 4.660 -0.009 0.000 0.425 211 W C 1.557 178.015 176.519 -0.102 0.000 0.791 211 W CA -0.578 56.711 57.345 -0.094 0.000 1.650 211 W CB -0.368 29.059 29.460 -0.056 0.000 1.791 211 W HN 0.057 nan 8.180 nan 0.000 0.266 212 R N 1.170 121.682 120.500 0.019 0.000 2.075 212 R HA -0.056 4.278 4.340 -0.011 0.000 0.232 212 R C 0.487 176.833 176.300 0.078 0.000 1.126 212 R CA 0.955 57.063 56.100 0.012 0.000 0.963 212 R CB -0.060 30.176 30.300 -0.106 0.000 0.858 212 R HN 0.298 nan 8.270 nan 0.000 0.435 213 N N -2.145 116.587 118.700 0.053 0.000 2.823 213 N HA -0.007 4.727 4.740 -0.011 0.000 0.251 213 N C 0.004 175.497 175.510 -0.028 0.000 1.392 213 N CA -0.295 52.771 53.050 0.027 0.000 0.864 213 N CB 1.912 40.431 38.487 0.052 0.000 1.481 213 N HN -0.191 nan 8.380 nan 0.000 0.508 214 V N 1.405 121.254 119.914 -0.110 0.000 2.343 214 V HA -0.211 3.903 4.120 -0.011 0.000 0.247 214 V C 1.785 177.610 176.094 -0.450 0.000 1.051 214 V CA 2.602 64.668 62.300 -0.391 0.000 1.036 214 V CB -0.413 31.134 31.823 -0.460 0.000 0.654 214 V HN 0.836 nan 8.190 nan 0.000 0.451 215 T N 1.816 116.238 114.554 -0.219 0.000 2.643 215 T HA -0.080 4.263 4.350 -0.011 0.000 0.264 215 T C -0.116 174.588 174.700 0.007 0.000 1.045 215 T CA 2.016 64.018 62.100 -0.163 0.000 1.155 215 T CB -1.544 67.222 68.868 -0.170 0.000 0.863 215 T HN 0.589 nan 8.240 nan 0.000 0.420 216 P HA -0.038 nan 4.420 nan 0.000 0.220 216 P C 1.380 178.817 177.300 0.228 0.000 1.148 216 P CA 1.179 64.352 63.100 0.122 0.000 0.803 216 P CB -0.315 31.409 31.700 0.041 0.000 0.782 217 T N -0.174 114.508 114.554 0.214 0.000 2.674 217 T HA -0.098 4.246 4.350 -0.011 0.000 0.265 217 T C 1.533 176.496 174.700 0.439 0.000 1.039 217 T CA 1.188 63.511 62.100 0.372 0.000 1.150 217 T CB -0.709 68.313 68.868 0.256 0.000 0.864 217 T HN -0.080 nan 8.240 nan 0.000 0.427 218 F N 1.078 121.091 119.950 0.104 0.000 2.134 218 F HA 0.084 4.603 4.527 -0.012 0.000 0.299 218 F C 2.245 178.084 175.800 0.064 0.000 1.097 218 F CA -0.113 57.915 58.000 0.048 0.000 1.264 218 F CB -1.164 37.831 39.000 -0.008 0.000 1.001 218 F HN 0.167 nan 8.300 nan 0.000 0.479 219 I N -1.404 119.341 120.570 0.292 0.000 2.179 219 I HA -0.367 3.797 4.170 -0.011 0.000 0.242 219 I C 2.463 178.697 176.117 0.195 0.000 1.088 219 I CA 1.462 62.882 61.300 0.199 0.000 1.357 219 I CB -0.634 37.482 38.000 0.193 0.000 1.051 219 I HN 0.063 nan 8.210 nan 0.000 0.409 220 Y N 2.066 122.465 120.300 0.165 0.000 2.097 220 Y HA -0.295 4.246 4.550 -0.015 0.000 0.282 220 Y C 2.500 178.481 175.900 0.136 0.000 1.152 220 Y CA 1.781 59.976 58.100 0.159 0.000 1.136 220 Y CB -0.212 38.389 38.460 0.235 0.000 0.975 220 Y HN -0.038 nan 8.280 nan 0.000 0.498 221 K N -0.179 120.317 120.400 0.159 0.000 2.097 221 K HA -0.121 4.193 4.320 -0.011 0.000 0.205 221 K C 2.342 178.890 176.600 -0.086 0.000 1.050 221 K CA 1.019 57.311 56.287 0.008 0.000 0.938 221 K CB -0.369 32.172 32.500 0.069 0.000 0.718 221 K HN 0.416 nan 8.250 nan 0.000 0.442 222 A N 1.469 124.262 122.820 -0.045 0.000 1.877 222 A HA -0.129 4.184 4.320 -0.011 0.000 0.216 222 A C 2.072 179.605 177.584 -0.084 0.000 1.186 222 A CA 1.210 53.207 52.037 -0.067 0.000 0.620 222 A CB -0.663 18.314 19.000 -0.037 0.000 0.822 222 A HN 0.171 nan 8.150 nan 0.000 0.443 223 L N -0.877 120.290 121.223 -0.094 0.000 2.265 223 L HA -0.138 4.195 4.340 -0.011 0.000 0.215 223 L C 1.688 178.457 176.870 -0.169 0.000 1.117 223 L CA 0.999 55.769 54.840 -0.117 0.000 0.782 223 L CB -0.263 41.732 42.059 -0.106 0.000 0.914 223 L HN 0.233 nan 8.230 nan 0.000 0.441 224 K N -0.073 120.185 120.400 -0.238 0.000 2.404 224 K HA 0.195 4.508 4.320 -0.011 0.000 0.194 224 K C 1.187 177.711 176.600 -0.127 0.000 1.023 224 K CA 0.718 56.873 56.287 -0.220 0.000 1.094 224 K CB 0.392 32.699 32.500 -0.321 0.000 0.841 224 K HN 0.280 nan 8.250 nan 0.000 0.523 225 G N 2.004 110.739 108.800 -0.108 0.000 2.176 225 G HA2 -0.287 3.667 3.960 -0.011 0.000 0.252 225 G HA3 -0.287 3.667 3.960 -0.011 0.000 0.252 225 G C 0.039 174.894 174.900 -0.075 0.000 1.024 225 G CA 0.320 45.372 45.100 -0.080 0.000 0.755 225 G HN 0.235 nan 8.290 nan 0.000 0.507 226 M N 0.259 119.808 119.600 -0.084 0.000 2.367 226 M HA 0.410 4.883 4.480 -0.011 0.000 0.339 226 M C -2.225 174.018 176.300 -0.095 0.000 1.177 226 M CA -2.132 53.124 55.300 -0.074 0.000 1.068 226 M CB 1.210 33.774 32.600 -0.059 0.000 1.602 226 M HN -0.142 nan 8.290 nan 0.000 0.457 227 P HA 0.084 nan 4.420 nan 0.000 0.265 227 P C -1.096 176.103 177.300 -0.167 0.000 1.193 227 P CA 0.145 63.173 63.100 -0.120 0.000 0.765 227 P CB 0.234 31.879 31.700 -0.092 0.000 0.823 228 L N 5.860 126.927 121.223 -0.261 0.000 2.315 228 L HA 0.282 4.615 4.340 -0.011 0.000 0.283 228 L C -1.730 174.931 176.870 -0.348 0.000 1.089 228 L CA -1.926 52.643 54.840 -0.450 0.000 0.833 228 L CB 0.349 41.895 42.059 -0.855 0.000 1.170 228 L HN 0.206 nan 8.230 nan 0.000 0.442 229 P HA 0.217 nan 4.420 nan 0.000 0.276 229 P C -0.800 176.518 177.300 0.030 0.000 1.264 229 P CA -0.108 62.954 63.100 -0.063 0.000 0.769 229 P CB 0.806 32.493 31.700 -0.022 0.000 0.840 230 L N 2.021 123.250 121.223 0.010 0.000 2.295 230 L HA 0.466 4.799 4.340 -0.011 0.000 0.285 230 L C 1.148 178.061 176.870 0.072 0.000 1.035 230 L CA -0.692 54.199 54.840 0.086 0.000 0.806 230 L CB 1.098 43.181 42.059 0.040 0.000 1.214 230 L HN 0.345 nan 8.230 nan 0.000 0.426 231 E N 3.040 123.296 120.200 0.094 0.000 2.194 231 E HA 0.207 4.551 4.350 -0.011 0.000 0.284 231 E C 0.330 176.965 176.600 0.059 0.000 1.035 231 E CA -0.611 55.827 56.400 0.064 0.000 0.836 231 E CB 0.291 30.028 29.700 0.062 0.000 1.070 231 E HN 0.761 nan 8.360 nan 0.000 0.401 232 N N 1.539 120.267 118.700 0.047 0.000 2.747 232 N HA -0.212 4.522 4.740 -0.011 0.000 0.249 232 N C 1.126 176.660 175.510 0.039 0.000 1.107 232 N CA 1.716 54.793 53.050 0.045 0.000 0.707 232 N CB -1.503 37.015 38.487 0.051 0.000 1.054 232 N HN 1.876 nan 8.380 nan 0.000 0.555 233 G N -1.113 107.708 108.800 0.034 0.000 2.155 233 G HA2 -0.088 3.866 3.960 -0.011 0.000 0.257 233 G HA3 -0.088 3.866 3.960 -0.011 0.000 0.257 233 G C 0.922 175.842 174.900 0.033 0.000 0.983 233 G CA 1.036 46.151 45.100 0.025 0.000 0.676 233 G HN 1.664 nan 8.290 nan 0.000 0.528 234 G N -1.842 106.992 108.800 0.057 0.000 2.246 234 G HA2 -0.026 3.928 3.960 -0.011 0.000 0.273 234 G HA3 -0.026 3.928 3.960 -0.011 0.000 0.273 234 G C 1.519 176.456 174.900 0.062 0.000 1.055 234 G CA 1.588 46.738 45.100 0.083 0.000 0.851 234 G HN 2.190 nan 8.290 nan 0.000 0.500 235 V N -3.062 116.874 119.914 0.037 0.000 2.871 235 V HA 0.560 4.674 4.120 -0.011 0.000 0.256 235 V C 1.829 177.936 176.094 0.021 0.000 1.082 235 V CA 1.228 63.534 62.300 0.009 0.000 1.105 235 V CB -0.590 31.215 31.823 -0.029 0.000 0.713 235 V HN 1.829 nan 8.190 nan 0.000 0.473 236 A N 2.145 124.992 122.820 0.045 0.000 2.540 236 A HA 0.471 4.785 4.320 -0.011 0.000 0.239 236 A C 0.728 178.360 177.584 0.081 0.000 1.061 236 A CA 0.778 52.848 52.037 0.057 0.000 0.758 236 A CB -0.405 18.632 19.000 0.061 0.000 0.991 236 A HN 0.885 nan 8.150 nan 0.000 0.502 237 T N 1.015 115.629 114.554 0.100 0.000 2.888 237 T HA 0.782 5.126 4.350 -0.011 0.000 0.284 237 T C -0.266 174.525 174.700 0.150 0.000 1.017 237 T CA -0.887 61.291 62.100 0.129 0.000 1.022 237 T CB 1.353 70.316 68.868 0.158 0.000 1.013 237 T HN 0.743 nan 8.240 nan 0.000 0.465 238 R N 1.144 121.578 120.500 -0.111 0.000 2.771 238 R HA 0.415 4.749 4.340 -0.011 0.000 0.274 238 R C -1.220 174.567 176.300 -0.854 0.000 0.987 238 R CA -0.955 54.807 56.100 -0.563 0.000 0.908 238 R CB 1.540 31.261 30.300 -0.965 0.000 1.213 238 R HN 0.868 nan 8.270 nan 0.000 0.468 239 D N 2.114 121.779 120.400 -1.225 0.000 2.524 239 D HA 0.118 4.752 4.640 -0.011 0.000 0.222 239 D C -0.453 175.587 176.300 -0.434 0.000 1.142 239 D CA -0.277 53.274 54.000 -0.749 0.000 0.973 239 D CB -0.177 40.145 40.800 -0.796 0.000 1.025 239 D HN 0.123 nan 8.370 nan 0.000 0.519 240 F N 1.147 121.036 119.950 -0.100 0.000 2.506 240 F HA 0.293 4.814 4.527 -0.010 0.000 0.351 240 F C 0.887 176.809 175.800 0.202 0.000 1.136 240 F CA -0.478 57.566 58.000 0.073 0.000 1.298 240 F CB 0.842 39.835 39.000 -0.012 0.000 1.145 240 F HN 0.259 nan 8.300 nan 0.000 0.593 241 I N 3.322 124.195 120.570 0.504 0.000 2.569 241 I HA 0.334 4.497 4.170 -0.011 0.000 0.290 241 I C -1.320 174.903 176.117 0.177 0.000 1.088 241 I CA -0.931 60.559 61.300 0.317 0.000 1.047 241 I CB 1.145 39.234 38.000 0.147 0.000 1.237 241 I HN 0.402 nan 8.210 nan 0.000 0.421 242 F N 6.691 126.546 119.950 -0.159 0.000 2.429 242 F HA 0.195 4.715 4.527 -0.013 0.000 0.348 242 F C 0.800 176.374 175.800 -0.376 0.000 1.109 242 F CA 0.239 57.906 58.000 -0.556 0.000 1.232 242 F CB 1.613 40.396 39.000 -0.361 0.000 1.157 242 F HN 0.331 nan 8.300 nan 0.000 0.564 243 V N 5.281 124.544 119.914 -1.086 0.000 2.490 243 V HA -0.209 3.904 4.120 -0.011 0.000 0.250 243 V C 1.828 177.464 176.094 -0.764 0.000 1.061 243 V CA 2.442 64.214 62.300 -0.880 0.000 1.064 243 V CB -0.455 30.817 31.823 -0.920 0.000 0.670 243 V HN 0.902 nan 8.190 nan 0.000 0.461 244 E N -0.583 119.097 120.200 -0.866 0.000 2.150 244 E HA -0.210 4.134 4.350 -0.011 0.000 0.193 244 E C 1.861 178.349 176.600 -0.186 0.000 0.985 244 E CA 1.372 57.526 56.400 -0.411 0.000 0.814 244 E CB -0.152 29.429 29.700 -0.198 0.000 0.752 244 E HN 0.625 nan 8.360 nan 0.000 0.466 245 D N 0.336 120.687 120.400 -0.081 0.000 2.117 245 D HA -0.112 4.521 4.640 -0.011 0.000 0.198 245 D C 2.081 178.380 176.300 -0.002 0.000 0.982 245 D CA 0.704 54.751 54.000 0.077 0.000 0.828 245 D CB -0.126 40.759 40.800 0.142 0.000 0.967 245 D HN 0.007 nan 8.370 nan 0.000 0.464 246 V N 1.522 121.285 119.914 -0.252 0.000 2.295 246 V HA -0.247 3.866 4.120 -0.011 0.000 0.246 246 V C 2.567 178.369 176.094 -0.487 0.000 1.049 246 V CA 1.810 63.818 62.300 -0.487 0.000 1.024 246 V CB -0.854 30.501 31.823 -0.780 0.000 0.648 246 V HN 0.174 nan 8.190 nan 0.000 0.447 247 A N 0.493 123.049 122.820 -0.441 0.000 1.892 247 A HA -0.274 4.039 4.320 -0.011 0.000 0.218 247 A C 2.076 179.474 177.584 -0.309 0.000 1.188 247 A CA 2.252 54.052 52.037 -0.395 0.000 0.631 247 A CB -0.734 18.041 19.000 -0.375 0.000 0.822 247 A HN 0.603 nan 8.150 nan 0.000 0.447 248 N N -0.018 118.563 118.700 -0.199 0.000 2.166 248 N HA -0.109 4.624 4.740 -0.011 0.000 0.186 248 N C 1.849 177.190 175.510 -0.281 0.000 1.019 248 N CA 1.375 54.359 53.050 -0.109 0.000 0.856 248 N CB -0.750 37.792 38.487 0.092 0.000 0.993 248 N HN 0.501 nan 8.380 nan 0.000 0.426 249 G N 1.468 109.893 108.800 -0.625 0.000 2.418 249 G HA2 -0.171 3.782 3.960 -0.011 0.000 0.217 249 G HA3 -0.171 3.782 3.960 -0.011 0.000 0.217 249 G C 1.724 176.270 174.900 -0.591 0.000 1.158 249 G CA 0.369 44.707 45.100 -1.269 0.000 0.771 249 G HN 0.223 nan 8.290 nan 0.000 0.545 250 L N 0.008 121.012 121.223 -0.366 0.000 2.046 250 L HA -0.001 4.332 4.340 -0.011 0.000 0.208 250 L C 2.845 179.739 176.870 0.041 0.000 1.077 250 L CA 0.667 55.444 54.840 -0.105 0.000 0.747 250 L CB -0.308 41.684 42.059 -0.111 0.000 0.896 250 L HN 0.196 nan 8.230 nan 0.000 0.432 251 I N -0.251 120.258 120.570 -0.101 0.000 2.286 251 I HA -0.277 3.886 4.170 -0.011 0.000 0.248 251 I C 2.757 178.815 176.117 -0.098 0.000 1.115 251 I CA 1.122 62.393 61.300 -0.049 0.000 1.392 251 I CB -0.429 37.490 38.000 -0.134 0.000 1.065 251 I HN 0.198 nan 8.210 nan 0.000 0.418 252 A N -0.185 122.534 122.820 -0.169 0.000 1.933 252 A HA -0.223 4.090 4.320 -0.011 0.000 0.218 252 A C 2.450 179.904 177.584 -0.217 0.000 1.175 252 A CA 1.704 53.636 52.037 -0.176 0.000 0.628 252 A CB -1.178 17.712 19.000 -0.185 0.000 0.814 252 A HN 0.532 nan 8.150 nan 0.000 0.444 253 C N -1.093 118.063 119.300 -0.241 0.000 2.432 253 C HA 0.021 4.474 4.460 -0.011 0.000 0.277 253 C C 3.333 178.259 174.990 -0.106 0.000 1.249 253 C CA 0.869 59.756 59.018 -0.218 0.000 1.725 253 C CB -1.339 26.336 27.740 -0.108 0.000 2.028 253 C HN 0.710 nan 8.230 nan 0.000 0.477 254 A N 0.525 123.298 122.820 -0.078 0.000 1.865 254 A HA -0.004 4.309 4.320 -0.011 0.000 0.217 254 A C 2.370 179.910 177.584 -0.075 0.000 1.191 254 A CA 2.392 54.354 52.037 -0.125 0.000 0.623 254 A CB -1.087 17.726 19.000 -0.312 0.000 0.826 254 A HN 0.593 nan 8.150 nan 0.000 0.444 255 A N -1.164 121.566 122.820 -0.151 0.000 1.873 255 A HA -0.104 4.209 4.320 -0.011 0.000 0.215 255 A C 1.596 179.188 177.584 0.013 0.000 1.186 255 A CA 1.926 53.920 52.037 -0.072 0.000 0.616 255 A CB -0.231 18.713 19.000 -0.094 0.000 0.823 255 A HN 0.455 nan 8.150 nan 0.000 0.442 256 D N -1.781 118.597 120.400 -0.038 0.000 2.514 256 D HA 0.179 4.812 4.640 -0.011 0.000 0.225 256 D C 0.853 177.126 176.300 -0.045 0.000 1.159 256 D CA 0.516 54.498 54.000 -0.029 0.000 0.823 256 D CB 0.021 40.794 40.800 -0.044 0.000 1.097 256 D HN 0.341 nan 8.370 nan 0.000 0.519 257 G N 0.780 109.525 108.800 -0.092 0.000 2.491 257 G HA2 0.221 4.174 3.960 -0.011 0.000 0.242 257 G HA3 0.221 4.174 3.960 -0.011 0.000 0.242 257 G C 0.267 175.251 174.900 0.141 0.000 1.266 257 G CA 0.123 45.202 45.100 -0.034 0.000 0.844 257 G HN -0.126 nan 8.290 nan 0.000 0.571 258 T N 4.399 119.115 114.554 0.269 0.000 2.834 258 T HA 0.276 4.619 4.350 -0.011 0.000 0.298 258 T C -2.038 172.685 174.700 0.038 0.000 0.966 258 T CA -0.384 61.795 62.100 0.131 0.000 1.141 258 T CB 1.114 70.046 68.868 0.106 0.000 0.905 258 T HN 0.260 nan 8.240 nan 0.000 0.535 259 P HA 0.182 nan 4.420 nan 0.000 0.262 259 P C 1.065 178.026 177.300 -0.564 0.000 1.182 259 P CA 0.808 63.820 63.100 -0.146 0.000 0.761 259 P CB 0.291 32.006 31.700 0.026 0.000 0.795 260 G N 1.716 110.074 108.800 -0.736 0.000 2.199 260 G HA2 -0.160 3.794 3.960 -0.011 0.000 0.254 260 G HA3 -0.160 3.794 3.960 -0.011 0.000 0.254 260 G C 0.596 175.322 174.900 -0.291 0.000 0.982 260 G CA -0.120 44.506 45.100 -0.790 0.000 0.632 260 G HN 0.890 nan 8.290 nan 0.000 0.529 261 G N -1.446 107.242 108.800 -0.188 0.000 2.535 261 G HA2 0.732 4.686 3.960 -0.011 0.000 0.303 261 G HA3 0.732 4.686 3.960 -0.011 0.000 0.303 261 G C -0.628 174.187 174.900 -0.143 0.000 1.237 261 G CA 0.067 45.065 45.100 -0.171 0.000 0.986 261 G HN 1.349 nan 8.290 nan 0.000 0.494 262 V N -0.640 119.078 119.914 -0.328 0.000 2.808 262 V HA 0.750 4.863 4.120 -0.011 0.000 0.308 262 V C -1.948 173.862 176.094 -0.474 0.000 1.099 262 V CA -0.901 61.268 62.300 -0.219 0.000 0.920 262 V CB 1.667 33.424 31.823 -0.111 0.000 1.014 262 V HN 0.662 nan 8.190 nan 0.000 0.425 263 Y N 4.275 124.586 120.300 0.018 0.000 2.421 263 Y HA 0.542 5.085 4.550 -0.011 0.000 0.339 263 Y C 0.281 176.207 175.900 0.043 0.000 0.996 263 Y CA -0.988 57.129 58.100 0.029 0.000 1.046 263 Y CB 1.848 40.319 38.460 0.019 0.000 1.226 263 Y HN 0.604 nan 8.280 nan 0.000 0.445 264 N N 3.547 122.361 118.700 0.189 0.000 2.475 264 N HA 0.191 4.924 4.740 -0.011 0.000 0.267 264 N C -0.868 174.769 175.510 0.210 0.000 1.169 264 N CA 0.048 53.201 53.050 0.172 0.000 0.947 264 N CB 0.887 39.458 38.487 0.140 0.000 1.061 264 N HN 0.443 nan 8.380 nan 0.000 0.466 265 I N 1.942 122.637 120.570 0.208 0.000 2.371 265 I HA 0.434 4.598 4.170 -0.011 0.000 0.282 265 I C 0.081 176.331 176.117 0.221 0.000 1.031 265 I CA -0.803 60.608 61.300 0.185 0.000 1.180 265 I CB -0.159 37.851 38.000 0.016 0.000 1.336 265 I HN 0.389 nan 8.210 nan 0.000 0.467 266 A N 4.061 127.025 122.820 0.240 0.000 2.572 266 A HA 0.590 4.903 4.320 -0.011 0.000 0.295 266 A C 0.624 178.284 177.584 0.126 0.000 1.072 266 A CA -0.112 52.019 52.037 0.156 0.000 0.691 266 A CB 1.498 20.573 19.000 0.126 0.000 1.291 266 A HN 0.597 nan 8.150 nan 0.000 0.404 267 S N 0.539 116.286 115.700 0.079 0.000 2.414 267 S HA 0.319 4.783 4.470 -0.011 0.000 0.227 267 S C 1.544 176.162 174.600 0.030 0.000 1.022 267 S CA 1.392 59.625 58.200 0.055 0.000 0.958 267 S CB -0.219 63.025 63.200 0.073 0.000 0.797 267 S HN 2.800 nan 8.310 nan 0.000 0.493 268 G N 0.692 109.505 108.800 0.023 0.000 2.162 268 G HA2 -0.261 3.693 3.960 -0.011 0.000 0.260 268 G HA3 -0.261 3.693 3.960 -0.011 0.000 0.260 268 G C -0.116 174.795 174.900 0.019 0.000 0.976 268 G CA 0.498 45.615 45.100 0.029 0.000 0.655 268 G HN 0.641 nan 8.290 nan 0.000 0.533 269 K N 0.544 120.942 120.400 -0.003 0.000 2.426 269 K HA 0.504 4.817 4.320 -0.011 0.000 0.254 269 K C -0.346 176.237 176.600 -0.027 0.000 0.936 269 K CA -0.575 55.716 56.287 0.007 0.000 0.801 269 K CB 1.831 34.347 32.500 0.027 0.000 1.139 269 K HN 0.309 nan 8.250 nan 0.000 0.424 270 E N 1.376 121.574 120.200 -0.003 0.000 2.216 270 E HA 0.275 4.619 4.350 -0.011 0.000 0.279 270 E C -0.778 175.852 176.600 0.049 0.000 0.997 270 E CA -0.483 55.908 56.400 -0.014 0.000 0.817 270 E CB 1.708 31.456 29.700 0.079 0.000 1.096 270 E HN 0.356 nan 8.360 nan 0.000 0.393 271 T N 1.476 116.084 114.554 0.090 0.000 2.848 271 T HA 0.244 4.587 4.350 -0.011 0.000 0.285 271 T C -0.158 174.656 174.700 0.190 0.000 0.995 271 T CA -0.875 61.322 62.100 0.163 0.000 0.970 271 T CB 1.370 70.391 68.868 0.256 0.000 0.976 271 T HN 0.515 nan 8.240 nan 0.000 0.441 272 S N 2.981 118.762 115.700 0.135 0.000 2.603 272 S HA 0.270 4.733 4.470 -0.011 0.000 0.268 272 S C 1.511 176.215 174.600 0.174 0.000 1.317 272 S CA -0.829 57.449 58.200 0.130 0.000 1.012 272 S CB 0.304 63.550 63.200 0.076 0.000 0.926 272 S HN 0.473 nan 8.310 nan 0.000 0.539 273 I N 1.448 122.125 120.570 0.179 0.000 2.361 273 I HA -0.126 4.038 4.170 -0.011 0.000 0.251 273 I C 2.763 178.999 176.117 0.198 0.000 1.133 273 I CA 1.537 62.970 61.300 0.221 0.000 1.413 273 I CB -2.399 35.728 38.000 0.212 0.000 1.073 273 I HN 0.874 nan 8.210 nan 0.000 0.424 274 A N 0.746 123.638 122.820 0.120 0.000 1.902 274 A HA -0.210 4.104 4.320 -0.011 0.000 0.217 274 A C 2.009 179.620 177.584 0.044 0.000 1.181 274 A CA 1.961 54.038 52.037 0.066 0.000 0.623 274 A CB -0.534 18.486 19.000 0.034 0.000 0.818 274 A HN 0.335 nan 8.150 nan 0.000 0.443 275 D N -0.614 119.815 120.400 0.048 0.000 2.123 275 D HA -0.074 4.560 4.640 -0.011 0.000 0.200 275 D C 1.864 178.168 176.300 0.006 0.000 0.976 275 D CA 0.971 54.984 54.000 0.022 0.000 0.831 275 D CB -0.439 40.376 40.800 0.025 0.000 0.974 275 D HN 0.323 nan 8.370 nan 0.000 0.469 276 L N 1.188 122.422 121.223 0.019 0.000 1.990 276 L HA -0.232 4.102 4.340 -0.011 0.000 0.213 276 L C 2.166 179.056 176.870 0.033 0.000 1.072 276 L CA 2.237 57.050 54.840 -0.045 0.000 0.755 276 L CB -0.700 41.296 42.059 -0.106 0.000 0.889 276 L HN 0.007 nan 8.230 nan 0.000 0.432 277 A N -1.912 120.974 122.820 0.111 0.000 1.902 277 A HA -0.221 4.092 4.320 -0.011 0.000 0.217 277 A C 2.277 179.819 177.584 -0.070 0.000 1.181 277 A CA 2.359 54.380 52.037 -0.026 0.000 0.623 277 A CB -1.265 17.617 19.000 -0.197 0.000 0.818 277 A HN 0.549 nan 8.150 nan 0.000 0.443 278 T N -0.028 114.499 114.554 -0.044 0.000 2.684 278 T HA -0.170 4.173 4.350 -0.011 0.000 0.267 278 T C 1.971 176.645 174.700 -0.043 0.000 1.036 278 T CA 1.962 64.034 62.100 -0.046 0.000 1.148 278 T CB -0.224 68.626 68.868 -0.030 0.000 0.863 278 T HN 0.570 nan 8.240 nan 0.000 0.436 279 K N 0.445 120.821 120.400 -0.038 0.000 2.026 279 K HA 0.032 4.346 4.320 -0.011 0.000 0.208 279 K C 2.235 178.812 176.600 -0.038 0.000 1.048 279 K CA 1.194 57.456 56.287 -0.041 0.000 0.929 279 K CB -0.324 32.142 32.500 -0.056 0.000 0.713 279 K HN 0.304 nan 8.250 nan 0.000 0.439 280 I N 1.544 122.094 120.570 -0.034 0.000 2.208 280 I HA -0.316 3.847 4.170 -0.011 0.000 0.245 280 I C 1.844 177.943 176.117 -0.029 0.000 1.097 280 I CA 1.023 62.314 61.300 -0.016 0.000 1.363 280 I CB -0.358 37.656 38.000 0.023 0.000 1.051 280 I HN 0.208 nan 8.210 nan 0.000 0.413 281 N N 0.928 119.596 118.700 -0.053 0.000 2.084 281 N HA -0.231 4.503 4.740 -0.011 0.000 0.190 281 N C 1.751 177.234 175.510 -0.044 0.000 1.030 281 N CA 1.813 54.826 53.050 -0.061 0.000 0.849 281 N CB -0.384 38.053 38.487 -0.082 0.000 1.012 281 N HN 0.538 nan 8.380 nan 0.000 0.423 282 E N 0.913 121.090 120.200 -0.039 0.000 2.106 282 E HA -0.069 4.274 4.350 -0.011 0.000 0.192 282 E C 1.826 178.411 176.600 -0.025 0.000 0.984 282 E CA 1.089 57.470 56.400 -0.031 0.000 0.806 282 E CB -0.606 29.077 29.700 -0.029 0.000 0.750 282 E HN 0.397 nan 8.360 nan 0.000 0.458 283 I N 1.340 121.897 120.570 -0.021 0.000 2.353 283 I HA -0.175 3.988 4.170 -0.011 0.000 0.248 283 I C 2.349 178.460 176.117 -0.011 0.000 1.119 283 I CA 1.641 62.934 61.300 -0.013 0.000 1.417 283 I CB -0.526 37.471 38.000 -0.005 0.000 1.078 283 I HN 0.369 nan 8.210 nan 0.000 0.421 284 T N -2.147 112.398 114.554 -0.015 0.000 3.043 284 T HA 0.187 4.530 4.350 -0.011 0.000 0.263 284 T C 1.613 176.297 174.700 -0.026 0.000 1.094 284 T CA 0.552 62.642 62.100 -0.018 0.000 1.127 284 T CB 0.199 69.055 68.868 -0.021 0.000 0.905 284 T HN 0.508 nan 8.240 nan 0.000 0.490 285 G N 1.661 110.443 108.800 -0.029 0.000 2.137 285 G HA2 -0.246 3.708 3.960 -0.011 0.000 0.237 285 G HA3 -0.246 3.708 3.960 -0.011 0.000 0.237 285 G C -0.141 174.735 174.900 -0.039 0.000 1.002 285 G CA -0.109 44.972 45.100 -0.032 0.000 0.702 285 G HN 0.751 nan 8.290 nan 0.000 0.515 286 N N 1.252 119.924 118.700 -0.047 0.000 2.405 286 N HA 0.226 4.959 4.740 -0.011 0.000 0.260 286 N C 1.403 176.879 175.510 -0.057 0.000 1.152 286 N CA 0.058 53.073 53.050 -0.058 0.000 0.948 286 N CB 0.352 38.796 38.487 -0.072 0.000 1.111 286 N HN 0.413 nan 8.380 nan 0.000 0.485 287 N N 1.285 119.955 118.700 -0.051 0.000 2.322 287 N HA -0.046 4.688 4.740 -0.011 0.000 0.194 287 N C -0.236 175.244 175.510 -0.050 0.000 1.126 287 N CA -0.206 52.816 53.050 -0.046 0.000 0.845 287 N CB -0.563 37.902 38.487 -0.037 0.000 0.976 287 N HN 0.482 nan 8.380 nan 0.000 0.475 288 T N -2.803 111.715 114.554 -0.060 0.000 2.813 288 T HA 0.444 4.787 4.350 -0.011 0.000 0.297 288 T C 0.512 175.171 174.700 -0.068 0.000 1.036 288 T CA -0.240 61.823 62.100 -0.063 0.000 1.044 288 T CB 0.508 69.333 68.868 -0.072 0.000 0.993 288 T HN 0.444 nan 8.240 nan 0.000 0.535 289 E N 0.766 120.928 120.200 -0.063 0.000 2.392 289 E HA 0.516 4.860 4.350 -0.011 0.000 0.259 289 E C -0.379 176.174 176.600 -0.078 0.000 1.108 289 E CA -0.565 55.799 56.400 -0.060 0.000 0.916 289 E CB 0.237 29.909 29.700 -0.047 0.000 0.989 289 E HN 0.733 nan 8.360 nan 0.000 0.432 290 L N 1.528 122.708 121.223 -0.072 0.000 2.342 290 L HA 0.443 4.776 4.340 -0.011 0.000 0.276 290 L C 0.442 177.279 176.870 -0.055 0.000 0.997 290 L CA -0.525 54.266 54.840 -0.082 0.000 0.838 290 L CB 1.618 43.625 42.059 -0.087 0.000 1.224 290 L HN 0.914 nan 8.230 nan 0.000 0.416 291 D N 4.835 125.205 120.400 -0.051 0.000 2.600 291 D HA 0.192 4.826 4.640 -0.011 0.000 0.226 291 D C 0.509 176.798 176.300 -0.018 0.000 1.119 291 D CA -0.418 53.564 54.000 -0.029 0.000 1.051 291 D CB -0.141 40.645 40.800 -0.023 0.000 1.106 291 D HN 0.556 nan 8.370 nan 0.000 0.491 292 R N -0.100 120.389 120.500 -0.018 0.000 2.536 292 R HA 0.819 5.153 4.340 -0.011 0.000 0.279 292 R C -0.864 175.434 176.300 -0.004 0.000 1.001 292 R CA -0.708 55.387 56.100 -0.008 0.000 1.027 292 R CB 1.470 31.764 30.300 -0.011 0.000 1.096 292 R HN 0.273 nan 8.270 nan 0.000 0.502 293 L N 1.756 122.979 121.223 -0.000 0.000 2.333 293 L HA 0.567 4.901 4.340 -0.011 0.000 0.263 293 L C -2.140 174.721 176.870 -0.015 0.000 1.014 293 L CA -2.655 52.184 54.840 -0.002 0.000 0.820 293 L CB 2.709 44.772 42.059 0.007 0.000 1.352 293 L HN 0.676 nan 8.230 nan 0.000 0.421 294 P HA 0.066 nan 4.420 nan 0.000 0.271 294 P C -1.199 176.049 177.300 -0.087 0.000 1.216 294 P CA -0.370 62.702 63.100 -0.047 0.000 0.771 294 P CB 0.913 32.587 31.700 -0.043 0.000 0.864 295 K N 3.708 124.049 120.400 -0.098 0.000 2.368 295 K HA 0.121 4.434 4.320 -0.011 0.000 0.282 295 K C 0.059 176.498 176.600 -0.268 0.000 1.035 295 K CA -0.372 55.824 56.287 -0.152 0.000 0.973 295 K CB 0.425 32.864 32.500 -0.100 0.000 0.957 295 K HN 0.362 nan 8.250 nan 0.000 0.474 296 R N 3.587 123.803 120.500 -0.473 0.000 2.828 296 R HA 0.236 4.570 4.340 -0.011 0.000 0.264 296 R C -1.919 173.907 176.300 -0.790 0.000 1.022 296 R CA -2.327 53.270 56.100 -0.839 0.000 1.021 296 R CB 0.636 29.980 30.300 -1.594 0.000 1.163 296 R HN 0.483 nan 8.270 nan 0.000 0.494 297 P HA -0.125 nan 4.420 nan 0.000 0.219 297 P C 0.701 177.952 177.300 -0.082 0.000 1.146 297 P CA 1.296 64.257 63.100 -0.232 0.000 0.808 297 P CB -0.017 31.673 31.700 -0.017 0.000 0.779 298 W N -1.328 119.971 121.300 -0.001 0.000 3.047 298 W HA 0.139 4.793 4.660 -0.011 0.000 0.250 298 W C 0.947 177.463 176.519 -0.004 0.000 1.314 298 W CA 0.096 57.438 57.345 -0.005 0.000 1.540 298 W CB -1.345 28.113 29.460 -0.003 0.000 1.127 298 W HN -0.171 nan 8.180 nan 0.000 0.679 299 D N 0.913 121.200 120.400 -0.187 0.000 2.269 299 D HA -0.116 4.517 4.640 -0.011 0.000 0.208 299 D C 1.026 177.309 176.300 -0.030 0.000 0.963 299 D CA 1.037 54.984 54.000 -0.088 0.000 0.864 299 D CB -0.172 40.524 40.800 -0.174 0.000 0.936 299 D HN 0.374 nan 8.370 nan 0.000 0.505 300 N N -0.077 118.598 118.700 -0.042 0.000 2.167 300 N HA -0.002 4.732 4.740 -0.011 0.000 0.234 300 N C 0.144 175.620 175.510 -0.055 0.000 1.312 300 N CA 0.010 53.032 53.050 -0.045 0.000 0.861 300 N CB 1.371 39.832 38.487 -0.043 0.000 1.217 300 N HN 0.009 nan 8.380 nan 0.000 0.504 304 R N 1.109 121.401 120.500 -0.348 0.000 2.229 304 R HA 0.788 5.122 4.340 -0.011 0.000 0.328 304 R C -0.737 175.364 176.300 -0.332 0.000 1.009 304 R CA -0.378 55.569 56.100 -0.256 0.000 0.864 304 R CB -0.461 29.772 30.300 -0.111 0.000 1.085 304 R HN 0.414 nan 8.270 nan 0.000 0.453 305 F N 0.710 120.658 119.950 -0.003 0.000 2.522 305 F HA 0.660 5.181 4.527 -0.010 0.000 0.324 305 F C 1.252 177.060 175.800 0.013 0.000 1.077 305 F CA -1.601 56.399 58.000 -0.001 0.000 0.944 305 F CB 2.412 41.408 39.000 -0.006 0.000 1.175 305 F HN 0.732 nan 8.300 nan 0.000 0.468 306 G N 0.770 109.722 108.800 0.252 0.000 2.365 306 G HA2 0.295 4.249 3.960 -0.011 0.000 0.249 306 G HA3 0.295 4.249 3.960 -0.011 0.000 0.249 306 G C -0.140 174.837 174.900 0.129 0.000 1.288 306 G CA -0.298 44.892 45.100 0.149 0.000 0.887 306 G HN 0.608 nan 8.290 nan 0.000 0.524 307 S N 2.726 118.487 115.700 0.102 0.000 2.528 307 S HA 0.358 4.822 4.470 -0.011 0.000 0.277 307 S C -0.833 173.830 174.600 0.105 0.000 1.297 307 S CA -1.292 56.963 58.200 0.092 0.000 1.052 307 S CB 1.295 64.538 63.200 0.071 0.000 0.917 307 S HN 0.473 nan 8.310 nan 0.000 0.492 308 P HA 0.136 nan 4.420 nan 0.000 0.253 308 P C 0.598 177.974 177.300 0.126 0.000 1.260 308 P CA 0.071 63.250 63.100 0.132 0.000 0.800 308 P CB 0.291 32.054 31.700 0.104 0.000 1.162 309 E N 0.966 121.226 120.200 0.100 0.000 2.106 309 E HA -0.153 4.190 4.350 -0.011 0.000 0.192 309 E C 1.888 178.555 176.600 0.113 0.000 0.984 309 E CA 1.002 57.454 56.400 0.087 0.000 0.806 309 E CB -0.313 29.425 29.700 0.063 0.000 0.750 309 E HN 0.373 nan 8.360 nan 0.000 0.458 310 K N 0.828 121.309 120.400 0.134 0.000 2.002 310 K HA -0.102 4.211 4.320 -0.011 0.000 0.209 310 K C 2.133 178.898 176.600 0.275 0.000 1.048 310 K CA 1.378 57.769 56.287 0.173 0.000 0.930 310 K CB -0.156 32.422 32.500 0.130 0.000 0.714 310 K HN 0.052 nan 8.250 nan 0.000 0.438 311 A N 1.679 124.702 122.820 0.338 0.000 1.948 311 A HA -0.246 4.068 4.320 -0.011 0.000 0.220 311 A C 2.169 179.876 177.584 0.205 0.000 1.177 311 A CA 1.929 54.128 52.037 0.270 0.000 0.636 311 A CB -0.682 18.506 19.000 0.314 0.000 0.815 311 A HN 0.478 nan 8.150 nan 0.000 0.449 312 R N -0.668 119.931 120.500 0.166 0.000 2.073 312 R HA -0.134 4.199 4.340 -0.011 0.000 0.234 312 R C 2.479 178.828 176.300 0.081 0.000 1.134 312 R CA 1.700 57.856 56.100 0.093 0.000 0.952 312 R CB -0.273 30.057 30.300 0.050 0.000 0.850 312 R HN 0.575 nan 8.270 nan 0.000 0.433 313 R N 0.219 120.775 120.500 0.093 0.000 2.062 313 R HA -0.071 4.262 4.340 -0.011 0.000 0.226 313 R C 1.671 178.021 176.300 0.083 0.000 1.125 313 R CA 1.663 57.809 56.100 0.077 0.000 0.966 313 R CB 0.029 30.374 30.300 0.076 0.000 0.861 313 R HN 0.321 nan 8.270 nan 0.000 0.433 314 E N -0.160 120.111 120.200 0.118 0.000 2.190 314 E HA -0.021 4.322 4.350 -0.011 0.000 0.191 314 E C 1.599 178.232 176.600 0.054 0.000 0.978 314 E CA 0.710 57.179 56.400 0.117 0.000 0.839 314 E CB 0.360 30.201 29.700 0.234 0.000 0.787 314 E HN 0.359 nan 8.360 nan 0.000 0.473 315 L N -1.119 120.123 121.223 0.031 0.000 2.731 315 L HA 0.316 4.650 4.340 -0.011 0.000 0.240 315 L C 1.239 178.136 176.870 0.045 0.000 1.120 315 L CA 0.205 55.034 54.840 -0.018 0.000 0.913 315 L CB 0.565 42.550 42.059 -0.124 0.000 1.213 315 L HN 0.164 nan 8.230 nan 0.000 0.515 316 G N 1.466 110.304 108.800 0.063 0.000 2.203 316 G HA2 -0.357 3.597 3.960 -0.011 0.000 0.263 316 G HA3 -0.357 3.597 3.960 -0.011 0.000 0.263 316 G C -0.005 174.940 174.900 0.075 0.000 1.012 316 G CA 0.274 45.406 45.100 0.053 0.000 0.749 316 G HN 0.299 nan 8.290 nan 0.000 0.512 317 F N 2.408 122.338 119.950 -0.034 0.000 2.408 317 F HA 0.654 5.174 4.527 -0.012 0.000 0.344 317 F C 0.417 176.207 175.800 -0.016 0.000 1.112 317 F CA -0.482 57.496 58.000 -0.037 0.000 1.096 317 F CB 1.639 40.602 39.000 -0.062 0.000 1.129 317 F HN 0.396 nan 8.300 nan 0.000 0.486 318 S N 4.466 119.564 115.700 -1.003 0.000 2.547 318 S HA 0.806 5.270 4.470 -0.011 0.000 0.281 318 S C -0.854 173.122 174.600 -1.039 0.000 1.118 318 S CA -0.817 56.880 58.200 -0.839 0.000 0.947 318 S CB 1.482 64.477 63.200 -0.342 0.000 1.053 318 S HN 1.054 nan 8.310 nan 0.000 0.482 319 A N 1.855 124.274 122.820 -0.669 0.000 2.650 319 A HA 0.498 4.812 4.320 -0.011 0.000 0.320 319 A C 0.027 177.527 177.584 -0.139 0.000 1.466 319 A CA -0.576 51.288 52.037 -0.290 0.000 1.099 319 A CB -0.374 18.625 19.000 -0.002 0.000 1.136 319 A HN 0.777 nan 8.150 nan 0.000 0.532 320 D N 1.239 121.559 120.400 -0.133 0.000 2.349 320 D HA 0.086 4.719 4.640 -0.011 0.000 0.214 320 D C 0.289 176.563 176.300 -0.044 0.000 1.063 320 D CA 0.421 54.371 54.000 -0.083 0.000 0.847 320 D CB 0.504 41.244 40.800 -0.100 0.000 0.933 320 D HN 0.290 nan 8.370 nan 0.000 0.513 321 V N 2.474 122.378 119.914 -0.018 0.000 2.446 321 V HA 0.057 4.170 4.120 -0.011 0.000 0.276 321 V C 0.999 177.084 176.094 -0.015 0.000 1.030 321 V CA -0.504 61.769 62.300 -0.046 0.000 1.033 321 V CB 0.574 32.348 31.823 -0.081 0.000 0.993 321 V HN 0.141 nan 8.190 nan 0.000 0.477 322 S N 4.986 120.663 115.700 -0.039 0.000 2.593 322 S HA 0.226 4.690 4.470 -0.011 0.000 0.269 322 S C 1.070 175.682 174.600 0.020 0.000 1.334 322 S CA -0.489 57.709 58.200 -0.004 0.000 1.015 322 S CB 0.923 64.109 63.200 -0.023 0.000 0.912 322 S HN 0.535 nan 8.310 nan 0.000 0.541 323 I N 1.114 121.711 120.570 0.045 0.000 2.264 323 I HA -0.152 4.011 4.170 -0.011 0.000 0.248 323 I C 1.610 177.710 176.117 -0.029 0.000 1.111 323 I CA 1.554 62.868 61.300 0.023 0.000 1.382 323 I CB -0.837 37.144 38.000 -0.032 0.000 1.060 323 I HN 0.720 nan 8.210 nan 0.000 0.418 324 D N 0.573 120.952 120.400 -0.035 0.000 2.084 324 D HA -0.168 4.465 4.640 -0.011 0.000 0.194 324 D C 1.796 178.061 176.300 -0.058 0.000 0.990 324 D CA 1.566 55.539 54.000 -0.045 0.000 0.826 324 D CB -0.365 40.413 40.800 -0.038 0.000 0.971 324 D HN 0.375 nan 8.370 nan 0.000 0.453 325 D N 0.120 120.469 120.400 -0.086 0.000 2.117 325 D HA -0.082 4.551 4.640 -0.011 0.000 0.198 325 D C 2.152 178.301 176.300 -0.251 0.000 0.982 325 D CA 1.247 55.161 54.000 -0.145 0.000 0.828 325 D CB -0.665 40.040 40.800 -0.158 0.000 0.967 325 D HN 0.262 nan 8.370 nan 0.000 0.464 326 G N 0.749 109.368 108.800 -0.301 0.000 2.408 326 G HA2 -0.169 3.784 3.960 -0.011 0.000 0.217 326 G HA3 -0.169 3.784 3.960 -0.011 0.000 0.217 326 G C 1.800 176.728 174.900 0.046 0.000 1.150 326 G CA 0.185 44.960 45.100 -0.542 0.000 0.776 326 G HN 0.229 nan 8.290 nan 0.000 0.542 327 L N -0.322 120.984 121.223 0.138 0.000 2.046 327 L HA -0.053 4.281 4.340 -0.011 0.000 0.208 327 L C 3.196 180.118 176.870 0.086 0.000 1.077 327 L CA 1.011 55.924 54.840 0.121 0.000 0.747 327 L CB -0.334 41.713 42.059 -0.020 0.000 0.896 327 L HN 0.157 nan 8.230 nan 0.000 0.432 328 R N 0.150 120.663 120.500 0.022 0.000 2.083 328 R HA -0.203 4.130 4.340 -0.011 0.000 0.237 328 R C 2.346 178.683 176.300 0.062 0.000 1.137 328 R CA 1.595 57.710 56.100 0.026 0.000 0.951 328 R CB -0.252 30.043 30.300 -0.009 0.000 0.851 328 R HN 0.316 nan 8.270 nan 0.000 0.434 329 K N -0.451 119.970 120.400 0.035 0.000 2.063 329 K HA -0.103 4.211 4.320 -0.011 0.000 0.208 329 K C 2.148 178.895 176.600 0.245 0.000 1.048 329 K CA 1.941 58.293 56.287 0.109 0.000 0.928 329 K CB -0.124 32.400 32.500 0.041 0.000 0.713 329 K HN 0.178 nan 8.250 nan 0.000 0.442 330 T N 1.483 116.213 114.554 0.294 0.000 2.708 330 T HA -0.097 4.247 4.350 -0.011 0.000 0.266 330 T C 1.923 176.830 174.700 0.345 0.000 1.037 330 T CA 1.188 63.501 62.100 0.356 0.000 1.146 330 T CB -0.199 68.908 68.868 0.398 0.000 0.865 330 T HN 0.115 nan 8.240 nan 0.000 0.435 331 I N 1.232 121.943 120.570 0.234 0.000 2.226 331 I HA -0.177 3.987 4.170 -0.011 0.000 0.245 331 I C 2.889 179.101 176.117 0.158 0.000 1.100 331 I CA 1.114 62.518 61.300 0.173 0.000 1.374 331 I CB -0.446 37.617 38.000 0.105 0.000 1.057 331 I HN 0.153 nan 8.210 nan 0.000 0.413 332 E N -0.173 120.123 120.200 0.160 0.000 2.058 332 E HA -0.311 4.032 4.350 -0.011 0.000 0.194 332 E C 1.541 178.242 176.600 0.168 0.000 0.997 332 E CA 1.686 58.166 56.400 0.132 0.000 0.801 332 E CB -0.809 28.965 29.700 0.123 0.000 0.746 332 E HN 0.764 nan 8.360 nan 0.000 0.450 333 W N 1.490 122.828 121.300 0.063 0.000 2.358 333 W HA -0.206 4.456 4.660 0.003 0.000 0.303 333 W C 2.340 178.890 176.519 0.052 0.000 1.208 333 W CA 2.074 59.454 57.345 0.058 0.000 1.274 333 W CB -0.601 28.903 29.460 0.073 0.000 1.138 333 W HN 0.202 nan 8.180 nan 0.000 0.515 334 T N 1.007 115.643 114.554 0.137 0.000 2.746 334 T HA -0.220 4.124 4.350 -0.011 0.000 0.267 334 T C 1.639 176.232 174.700 -0.179 0.000 1.039 334 T CA 1.950 63.983 62.100 -0.113 0.000 1.142 334 T CB -0.331 68.639 68.868 0.171 0.000 0.866 334 T HN 0.162 nan 8.240 nan 0.000 0.444 335 K N 1.297 121.656 120.400 -0.069 0.000 2.032 335 K HA -0.026 4.288 4.320 -0.011 0.000 0.209 335 K C 2.685 179.209 176.600 -0.126 0.000 1.048 335 K CA 1.360 57.603 56.287 -0.072 0.000 0.927 335 K CB -0.363 32.121 32.500 -0.027 0.000 0.712 335 K HN 0.300 nan 8.250 nan 0.000 0.441 336 A N 1.544 124.271 122.820 -0.155 0.000 2.019 336 A HA -0.121 4.192 4.320 -0.011 0.000 0.219 336 A C 1.373 178.809 177.584 -0.247 0.000 1.164 336 A CA 1.366 53.304 52.037 -0.165 0.000 0.644 336 A CB -0.148 18.775 19.000 -0.129 0.000 0.805 336 A HN 0.279 nan 8.150 nan 0.000 0.449 337 N N -0.775 117.676 118.700 -0.416 0.000 2.234 337 N HA 0.110 4.844 4.740 -0.011 0.000 0.227 337 N C 0.920 176.245 175.510 -0.309 0.000 1.151 337 N CA -0.110 52.671 53.050 -0.449 0.000 0.865 337 N CB 0.689 38.679 38.487 -0.828 0.000 1.066 337 N HN 0.320 nan 8.380 nan 0.000 0.515 338 L N 1.792 122.896 121.223 -0.200 0.000 2.046 338 L HA -0.064 4.269 4.340 -0.011 0.000 0.208 338 L C 2.270 179.116 176.870 -0.041 0.000 1.077 338 L CA 1.573 56.362 54.840 -0.085 0.000 0.747 338 L CB -0.586 41.448 42.059 -0.041 0.000 0.896 338 L HN 0.130 nan 8.230 nan 0.000 0.432 339 A N -1.413 121.374 122.820 -0.056 0.000 1.908 339 A HA -0.174 4.139 4.320 -0.011 0.000 0.218 339 A C 2.307 179.865 177.584 -0.043 0.000 1.181 339 A CA 2.063 54.080 52.037 -0.034 0.000 0.627 339 A CB -1.091 17.887 19.000 -0.038 0.000 0.818 339 A HN 0.291 nan 8.150 nan 0.000 0.445 340 V N 0.098 119.968 119.914 -0.072 0.000 2.358 340 V HA -0.245 3.868 4.120 -0.011 0.000 0.246 340 V C 2.414 178.468 176.094 -0.066 0.000 1.047 340 V CA 1.996 64.255 62.300 -0.068 0.000 1.035 340 V CB -0.578 31.195 31.823 -0.083 0.000 0.658 340 V HN 0.580 nan 8.190 nan 0.000 0.452 341 I N -0.348 120.171 120.570 -0.084 0.000 2.252 341 I HA -0.238 3.925 4.170 -0.011 0.000 0.245 341 I C 2.498 178.571 176.117 -0.073 0.000 1.102 341 I CA 1.567 62.822 61.300 -0.075 0.000 1.385 341 I CB -0.395 37.561 38.000 -0.074 0.000 1.064 341 I HN 0.353 nan 8.210 nan 0.000 0.414 342 E N 0.122 120.311 120.200 -0.019 0.000 2.118 342 E HA -0.281 4.063 4.350 -0.011 0.000 0.195 342 E C 2.276 178.851 176.600 -0.042 0.000 0.992 342 E CA 1.492 57.891 56.400 -0.002 0.000 0.804 342 E CB -0.091 29.657 29.700 0.080 0.000 0.741 342 E HN 0.303 nan 8.360 nan 0.000 0.458 343 Q N 0.277 120.052 119.800 -0.042 0.000 2.119 343 Q HA -0.123 4.210 4.340 -0.011 0.000 0.201 343 Q C 2.092 178.045 176.000 -0.078 0.000 0.972 343 Q CA 1.045 56.817 55.803 -0.052 0.000 0.847 343 Q CB -0.313 28.400 28.738 -0.042 0.000 0.903 343 Q HN 0.439 nan 8.270 nan 0.000 0.433 344 I N -0.121 120.402 120.570 -0.080 0.000 2.179 344 I HA -0.280 3.884 4.170 -0.011 0.000 0.242 344 I C 2.640 178.685 176.117 -0.121 0.000 1.088 344 I CA 1.779 63.023 61.300 -0.092 0.000 1.357 344 I CB -0.334 37.631 38.000 -0.059 0.000 1.051 344 I HN 0.354 nan 8.210 nan 0.000 0.409 345 M N -0.345 119.179 119.600 -0.127 0.000 2.149 345 M HA -0.220 4.253 4.480 -0.011 0.000 0.261 345 M C 2.581 178.814 176.300 -0.113 0.000 1.064 345 M CA 1.584 56.797 55.300 -0.145 0.000 1.102 345 M CB -0.391 32.031 32.600 -0.298 0.000 1.369 345 M HN 0.007 nan 8.290 nan 0.000 0.408 346 R N 0.774 121.206 120.500 -0.115 0.000 2.237 346 R HA -0.071 4.262 4.340 -0.011 0.000 0.219 346 R C 1.954 178.170 176.300 -0.140 0.000 1.080 346 R CA 1.370 57.415 56.100 -0.093 0.000 0.995 346 R CB -1.159 29.104 30.300 -0.062 0.000 0.875 346 R HN 0.645 nan 8.270 nan 0.000 0.462 347 K N -0.443 119.809 120.400 -0.247 0.000 2.283 347 K HA -0.114 4.199 4.320 -0.011 0.000 0.202 347 K C 0.913 177.284 176.600 -0.382 0.000 1.048 347 K CA 1.703 57.789 56.287 -0.335 0.000 0.948 347 K CB -0.115 32.138 32.500 -0.411 0.000 0.742 347 K HN 0.417 nan 8.250 nan 0.000 0.458 348 H N 0.605 119.628 119.070 -0.078 0.000 2.529 348 H HA 0.106 4.656 4.556 -0.010 0.000 0.277 348 H C 0.516 175.737 175.328 -0.179 0.000 1.004 348 H CA 0.032 56.011 56.048 -0.115 0.000 1.167 348 H CB 0.314 30.095 29.762 0.032 0.000 1.445 348 H HN 0.299 nan 8.280 nan 0.000 0.554 349 D N 0.688 121.056 120.400 -0.054 0.000 2.116 349 D HA -0.171 4.462 4.640 -0.011 0.000 0.193 349 D C 2.233 178.482 176.300 -0.085 0.000 0.998 349 D CA 1.402 55.374 54.000 -0.046 0.000 0.836 349 D CB -0.030 40.749 40.800 -0.035 0.000 0.951 349 D HN 0.218 nan 8.370 nan 0.000 0.449 350 S N -0.236 115.390 115.700 -0.124 0.000 2.368 350 S HA -0.127 4.337 4.470 -0.011 0.000 0.225 350 S C 2.026 176.486 174.600 -0.233 0.000 1.030 350 S CA 1.607 59.722 58.200 -0.140 0.000 0.999 350 S CB -0.213 62.910 63.200 -0.128 0.000 0.844 350 S HN 0.247 nan 8.310 nan 0.000 0.459 351 A N 1.748 124.302 122.820 -0.442 0.000 1.877 351 A HA 0.055 4.369 4.320 -0.011 0.000 0.216 351 A C 2.286 179.494 177.584 -0.628 0.000 1.186 351 A CA 1.444 52.962 52.037 -0.866 0.000 0.620 351 A CB -0.954 16.880 19.000 -1.944 0.000 0.822 351 A HN 0.574 nan 8.150 nan 0.000 0.443 352 L N -0.903 120.074 121.223 -0.410 0.000 2.079 352 L HA -0.266 4.068 4.340 -0.011 0.000 0.210 352 L C 3.078 179.992 176.870 0.074 0.000 1.081 352 L CA 1.346 56.176 54.840 -0.016 0.000 0.752 352 L CB -0.570 41.530 42.059 0.070 0.000 0.896 352 L HN 0.508 nan 8.230 nan 0.000 0.433 353 A N -0.867 121.956 122.820 0.005 0.000 1.897 353 A HA -0.156 4.157 4.320 -0.011 0.000 0.215 353 A C 2.252 179.865 177.584 0.047 0.000 1.181 353 A CA 2.022 54.080 52.037 0.036 0.000 0.620 353 A CB -0.696 18.307 19.000 0.005 0.000 0.821 353 A HN 0.376 nan 8.150 nan 0.000 0.443 354 T N -1.467 113.095 114.554 0.012 0.000 2.951 354 T HA -0.044 4.300 4.350 -0.011 0.000 0.268 354 T C 0.626 175.384 174.700 0.098 0.000 1.073 354 T CA 0.544 62.661 62.100 0.029 0.000 1.134 354 T CB -0.399 68.459 68.868 -0.017 0.000 0.884 354 T HN 0.417 nan 8.240 nan 0.000 0.479 355 Y N 3.060 123.392 120.300 0.054 0.000 2.815 355 Y HA 0.320 4.864 4.550 -0.010 0.000 0.346 355 Y C 0.999 176.972 175.900 0.122 0.000 1.267 355 Y CA 0.768 58.955 58.100 0.145 0.000 1.604 355 Y CB -0.838 37.769 38.460 0.245 0.000 1.218 355 Y HN 0.457 nan 8.280 nan 0.000 0.527 356 G N 0.000 108.532 108.800 -0.446 0.000 5.446 356 G HA2 0.000 3.954 3.960 -0.011 0.000 0.244 356 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 356 G CA 0.000 44.884 45.100 -0.360 0.000 0.502 356 G HN 0.000 nan 8.290 nan 0.000 0.925